11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine

C23H31N — CID 163960465

IUPAC11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine
SMILESCCC(CC)c1ccc2c(c1)CCc1ccc(C(C)C)cc1N2C
InChIInChI=1S/C23H31N/c1-6-17(7-2)20-12-13-22-21(14-20)11-9-18-8-10-19(16(3)4)15-23(18)24(22)5/h8,10,12-17H,6-7,9,11H2,1-5H3
InChIKeySGZCMDHXCVYIPB-UHFFFAOYSA-N
MW321.51 g/mol
LogP6.58
Rot. Bonds4

About 11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine

11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 163960465) has the molecular formula C23H31N and a molecular weight of 321.51 g/mol. Its IUPAC name is 11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID163960465
Molecular FormulaC23H31N
Molecular Weight321.51 g/mol
Exact Mass321.25
IUPAC Name11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine
SMILESCCC(CC)c1ccc2c(c1)CCc1ccc(C(C)C)cc1N2C
InChIInChI=1S/C23H31N/c1-6-17(7-2)20-12-13-22-21(14-20)11-9-18-8-10-19(16(3)4)15-23(18)24(22)5/h8,10,12-17H,6-7,9,11H2,1-5H3
InChIKeySGZCMDHXCVYIPB-UHFFFAOYSA-N
XLogP6.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-8-pentan-3-yl-4,5-dihydro-3H-1-benzazepin-2-one
CID 126576001
1,2-dimethyl-7-propan-2-yl-3,4-dihydro-2H-quinoline
CID 141033194
1-methyl-2-methylidene-6-(4-propan-2-ylphenyl)-3,4-dihydroquinoline
CID 146207875
11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene
CID 162227029
6-(1-hydroxypropan-2-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 117312785
10-methyl-2,7-di(propan-2-yl)phenoxazine
CID 59610257
3-methylidene-6-pentan-3-yl-1,2-dihydroindene
CID 143457276
1,7-di(propan-2-yl)-3,4-dihydroquinolin-2-one;ethane
CID 177158483
1-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-2-ol
CID 90974062
1,3-dimethyl-5-propan-2-yl-2H-benzimidazole
CID 134492411
1,4-dimethyl-6-propan-2-yl-2,3-dihydroquinoxaline
CID 58398104
1,3-dimethyl-6-propan-2-yl-3,4-dihydroquinolin-2-one
CID 174243733

Frequently Asked Questions

What is the IUPAC name of 11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine (CID 163960465) is 11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine is CCC(CC)c1ccc2c(c1)CCc1ccc(C(C)C)cc1N2C.
What is the InChIKey of 11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is SGZCMDHXCVYIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N/c1-6-17(7-2)20-12-13-22-21(14-20)11-9-18-8-10-19(16(3)4)15-23(18)24(22)5/h8,10,12-17H,6-7,9,11H2,1-5H3.
What are the key properties of 11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine?
11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 321.51 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-3-pentan-3-yl-9-propan-2-yl-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 163960465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).