1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine

C113H174N8O3 — CID 161264333

IUPAC1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCC(C)(C)N1CCC(O)(c2ccccc2)C2CCCCC21.CC(C)(C)N1CCCC2CCCCC21.CC(C)(C)N1CCCCc2ccccc21.CC(C)(C)N1CCCc2cccc(O)c21.CC(C)(C)N1CCCc2ccccc21.CC(C)(C)N1CCOc2ccccc21.CC1(C)CCN(C(C)(C)C)c2ccccc21.CC1CCN(C(C)(C)C)c2ccccc21
InChIInChI=1S/C19H29NO.C15H23N.2C14H21N.C13H19NO.C13H25N.C13H19N.C12H17NO/c1-18(2,3)20-14-13-19(21,15-9-5-4-6-10-15)16-11-7-8-12-17(16)20;1-14(2,3)16-11-10-15(4,5)12-8-6-7-9-13(12)16;1-11-9-10-15(14(2,3)4)13-8-6-5-7-12(11)13;1-14(2,3)15-11-7-6-9-12-8-4-5-10-13(12)15;1-13(2,3)14-9-5-7-10-6-4-8-11(15)12(10)14;2*1-13(2,3)14-10-6-8-11-7-4-5-9-12(11)14;1-12(2,3)13-8-9-14-11-7-5-4-6-10(11)13/h4-6,9-10,16-17,21H,7-8,11-14H2,1-3H3;6-9H,10-11H2,1-5H3;5-8,11H,9-10H2,1-4H3;4-5,8,10H,6-7,9,11H2,1-3H3;4,6,8,15H,5,7,9H2,1-3H3;11-12H,4-10H2,1-3H3;4-5,7,9H,6,8,10H2,1-3H3;4-7H,8-9H2,1-3H3
InChIKeyVCYYHEXOYKLMJV-UHFFFAOYSA-N
MW1692.69 g/mol
LogP27.64
Rot. Bonds1

About 1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine

1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 161264333) has the molecular formula C113H174N8O3 and a molecular weight of 1692.69 g/mol. Its IUPAC name is 1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID161264333
Molecular FormulaC113H174N8O3
Molecular Weight1692.69 g/mol
Exact Mass1691.37
IUPAC Name1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCC(C)(C)N1CCC(O)(c2ccccc2)C2CCCCC21.CC(C)(C)N1CCCC2CCCCC21.CC(C)(C)N1CCCCc2ccccc21.CC(C)(C)N1CCCc2cccc(O)c21.CC(C)(C)N1CCCc2ccccc21.CC(C)(C)N1CCOc2ccccc21.CC1(C)CCN(C(C)(C)C)c2ccccc21.CC1CCN(C(C)(C)C)c2ccccc21
InChIInChI=1S/C19H29NO.C15H23N.2C14H21N.C13H19NO.C13H25N.C13H19N.C12H17NO/c1-18(2,3)20-14-13-19(21,15-9-5-4-6-10-15)16-11-7-8-12-17(16)20;1-14(2,3)16-11-10-15(4,5)12-8-6-7-9-13(12)16;1-11-9-10-15(14(2,3)4)13-8-6-5-7-12(11)13;1-14(2,3)15-11-7-6-9-12-8-4-5-10-13(12)15;1-13(2,3)14-9-5-7-10-6-4-8-11(15)12(10)14;2*1-13(2,3)14-10-6-8-11-7-4-5-9-12(11)14;1-12(2,3)13-8-9-14-11-7-5-4-6-10(11)13/h4-6,9-10,16-17,21H,7-8,11-14H2,1-3H3;6-9H,10-11H2,1-5H3;5-8,11H,9-10H2,1-4H3;4-5,8,10H,6-7,9,11H2,1-3H3;4,6,8,15H,5,7,9H2,1-3H3;11-12H,4-10H2,1-3H3;4-5,7,9H,6,8,10H2,1-3H3;4-7H,8-9H2,1-3H3
InChIKeyVCYYHEXOYKLMJV-UHFFFAOYSA-N
XLogP27.64
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.69
LogP ≤ 527.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine with MolForge

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Launch Full Analysis

Related Compounds

3-(2,4-Diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol
CID 88616087
CID 134553967
CID 134553967
14,14'-Spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]
CID 134553968
18-[3-[3-(14,14-Dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]phenyl]-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;methanol
CID 144390786
9,9-Dimethyl-10-phenyl-7-(10-phenylspiro[acridine-9,1'-cyclohexane]-2-yl)oxyacridin-4-ol
CID 156141194
8-(4-tert-butyl-2-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;1-(4-tert-butyl-2-methoxyphenyl)-4-(oxetan-3-yl)piperazine;4-(4-tert-butylphenyl)morpholine;1-[4-(4-tert-butylphenyl)morpholin-2-yl]-N,N-dimethylmethanamine;2-[4-(4-tert-butylphenyl)morpholin-2-yl]ethanol;[4-(4-tert-butylphenyl)morpholin-2-yl]methanol
CID 157572662
1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine];1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butylspiro[2,3-dihydroquinoline-4,4'-oxane];1-tert-butylspiro[2,3-dihydroquinoline-4,2'-oxolane];1-tert-butylspiro[2,3-dihydroquinoline-4,3'-oxolane]
CID 158142775
10-(4-Butan-2-ylphenyl)-3,7-dimethylphenoxazine;10-(4-butylphenyl)-3,7-dimethylphenoxazine;3,7-dimethyl-10-(4-methylphenyl)phenoxazine;3,7-dimethyl-10-phenylphenoxazine;bis(3,7,10-trimethylphenoxazine)
CID 158281316
3-(1-Adamantyl)-7,10-dimethylphenoxazine;3-tert-butyl-10-methylphenoxazine;3,7-ditert-butyl-10-methylphenoxazine;methane;10-methyl-1,6-bis(2-methylpropyl)phenoxazine
CID 158637370
10-Butan-2-yl-3,7-dimethylphenoxazine;10-butyl-3,7-dimethylphenoxazine;3,7-dimethyl-10-(3-methylbutyl)phenoxazine;10-ethyl-3,7-dimethylphenoxazine;10-hexyl-3,7-dimethylphenoxazine;3,7,10-trimethylphenoxazine
CID 158847369
4-(4-Tert-butyl-2-ethoxyphenyl)morpholine;4-(4-tert-butyl-2-methoxyphenyl)-2,2-dimethylmorpholine;4-(4-tert-butyl-2-methoxyphenyl)-2,6-dimethylmorpholine;8-(4-tert-butyl-2-methoxyphenyl)-2,5-dioxa-8-azaspiro[3.5]nonane;4-(4-tert-butyl-2-methoxyphenyl)morpholine;[4-(4-tert-butyl-2-methoxyphenyl)morpholin-2-yl]methanol
CID 159132161
4-(4-Tert-butyl-2-ethoxyphenyl)morpholine;4-(4-tert-butyl-2-methoxyphenyl)-2,2-dimethylmorpholine;4-(4-tert-butyl-2-methoxyphenyl)-2,6-dimethylmorpholine;8-(4-tert-butyl-2-methoxyphenyl)-2,5-dioxa-8-azaspiro[3.5]nonane;4-(4-tert-butyl-2-methoxyphenyl)-2,2,3,3,6,6-hexadeuterio-5,5-dimethylmorpholine;4-(4-tert-butyl-2-methoxyphenyl)morpholine;[4-(4-tert-butyl-2-methoxyphenyl)morpholin-2-yl]methanol
CID 159213708

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine (CID 161264333) is 1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine is CC(C)(C)N1CCC(O)(c2ccccc2)C2CCCCC21.CC(C)(C)N1CCCC2CCCCC21.CC(C)(C)N1CCCCc2ccccc21.CC(C)(C)N1CCCc2cccc(O)c21.CC(C)(C)N1CCCc2ccccc21.CC(C)(C)N1CCOc2ccccc21.CC1(C)CCN(C(C)(C)C)c2ccccc21.CC1CCN(C(C)(C)C)c2ccccc21.
What is the InChIKey of 1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is VCYYHEXOYKLMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO.C15H23N.2C14H21N.C13H19NO.C13H25N.C13H19N.C12H17NO/c1-18(2,3)20-14-13-19(21,15-9-5-4-6-10-15)16-11-7-8-12-17(16)20;1-14(2,3)16-11-10-15(4,5)12-8-6-7-9-13(12)16;1-11-9-10-15(14(2,3)4)13-8-6-5-7-12(11)13;1-14(2,3)15-11-7-6-9-12-8-4-5-10-13(12)15;1-13(2,3)14-9-5-7-10-6-4-8-11(15)12(10)14;2*1-13(2,3)14-10-6-8-11-7-4-5-9-12(11)14;1-12(2,3)13-8-9-14-11-7-5-4-6-10(11)13/h4-6,9-10,16-17,21H,7-8,11-14H2,1-3H3;6-9H,10-11H2,1-5H3;5-8,11H,9-10H2,1-4H3;4-5,8,10H,6-7,9,11H2,1-3H3;4,6,8,15H,5,7,9H2,1-3H3;11-12H,4-10H2,1-3H3;4-5,7,9H,6,8,10H2,1-3H3;4-7H,8-9H2,1-3H3.
What are the key properties of 1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine?
1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 1692.69 g/mol, XLogP of 27.64, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-4-methyl-3,4-dihydro-2H-quinoline;1-tert-butyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol;1-tert-butyl-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 161264333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).