[1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine

C39H64N2O — CID 159429336

IUPAC[1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine
SMILESCC(C)c1cc(CCC2(CN)CCC2)cc(C(C)(C)C)c1.CC(C)c1cc(CCC2(CN)COC2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H33N.C19H31NO/c1-15(2)17-11-16(12-18(13-17)19(3,4)5)7-10-20(14-21)8-6-9-20;1-14(2)16-8-15(9-17(10-16)18(3,4)5)6-7-19(11-20)12-21-13-19/h11-13,15H,6-10,14,21H2,1-5H3;8-10,14H,6-7,11-13,20H2,1-5H3
InChIKeyLQUBCDLSYZPSBH-UHFFFAOYSA-N
MW576.95 g/mol
LogP9.18
Rot. Bonds10

About [1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine

[1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine (PubChem CID 159429336) has the molecular formula C39H64N2O and a molecular weight of 576.95 g/mol. Its IUPAC name is [1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine
PubChem CID159429336
Molecular FormulaC39H64N2O
Molecular Weight576.95 g/mol
Exact Mass576.50
IUPAC Name[1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine
SMILESCC(C)c1cc(CCC2(CN)CCC2)cc(C(C)(C)C)c1.CC(C)c1cc(CCC2(CN)COC2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H33N.C19H31NO/c1-15(2)17-11-16(12-18(13-17)19(3,4)5)7-10-20(14-21)8-6-9-20;1-14(2)16-8-15(9-17(10-16)18(3,4)5)6-7-19(11-20)12-21-13-19/h11-13,15H,6-10,14,21H2,1-5H3;8-10,14H,6-7,11-13,20H2,1-5H3
InChIKeyLQUBCDLSYZPSBH-UHFFFAOYSA-N
XLogP9.18
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine with MolForge

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Related Compounds

[3-[(4-propan-2-ylphenyl)methyl]oxetan-3-yl]methanamine
CID 116930450
[1-(3-tert-butyloxetan-3-yl)cyclobutyl]methanamine
CID 116874929
[1-[2-(4-fluoro-3-methylphenyl)ethyl]cyclobutyl]methanamine
CID 90212397
[3-[(2-methyl-5-propan-2-ylphenyl)methyl]oxetan-3-yl]methanamine
CID 116930532
4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine
CID 70645554
N-[[1-(aminomethyl)cyclobutyl]methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 115245756
N-[2-[1-(aminomethyl)cyclobutyl]ethyl]-2,3,3-trimethylbutan-1-amine
CID 83143766
N-[[1-(aminomethyl)cyclobutyl]methyl]-5-tert-butyl-2-methylaniline
CID 115245575
[4-(2-phenylethyl)oxan-4-yl]methanamine
CID 83822239
N-ethyl-2-[1-[2-(4-propan-2-ylphenyl)ethyl]cyclopentyl]ethanamine
CID 65303793
[3-[(4-methoxy-3-propan-2-ylphenyl)methyl]oxetan-3-yl]methanamine
CID 116930480
1-(2-fluoroethyl)-3,5-di(propan-2-yl)benzene
CID 68591438

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine?
The IUPAC name of [1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine (CID 159429336) is [1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine.
What is the SMILES notation for [1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine?
The canonical SMILES for [1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine is CC(C)c1cc(CCC2(CN)CCC2)cc(C(C)(C)C)c1.CC(C)c1cc(CCC2(CN)COC2)cc(C(C)(C)C)c1.
What is the InChIKey of [1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine?
The InChIKey is LQUBCDLSYZPSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N.C19H31NO/c1-15(2)17-11-16(12-18(13-17)19(3,4)5)7-10-20(14-21)8-6-9-20;1-14(2)16-8-15(9-17(10-16)18(3,4)5)6-7-19(11-20)12-21-13-19/h11-13,15H,6-10,14,21H2,1-5H3;8-10,14H,6-7,11-13,20H2,1-5H3.
What are the key properties of [1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine?
[1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine has a molecular weight of 576.95 g/mol, XLogP of 9.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]cyclobutyl]methanamine;[3-[2-(3-tert-butyl-5-propan-2-ylphenyl)ethyl]oxetan-3-yl]methanamine is sourced from PubChem (CID 159429336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).