3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine

C18H31N — CID 91138427

IUPAC3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine
SMILESCCC(C)CC1=CC(C)=CC(C)(CCC(C)C)C=N1
InChIInChI=1S/C18H31N/c1-7-15(4)10-17-11-16(5)12-18(6,13-19-17)9-8-14(2)3/h11-15H,7-10H2,1-6H3
InChIKeyUMHVSPKDHQFTAT-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.78
Rot. Bonds6

About 3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine

3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine (PubChem CID 91138427) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine.

Molecular Properties

Compound Name3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine
PubChem CID91138427
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine
SMILESCCC(C)CC1=CC(C)=CC(C)(CCC(C)C)C=N1
InChIInChI=1S/C18H31N/c1-7-15(4)10-17-11-16(5)12-18(6,13-19-17)9-8-14(2)3/h11-15H,7-10H2,1-6H3
InChIKeyUMHVSPKDHQFTAT-UHFFFAOYSA-N
XLogP5.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,7-ditert-butyl-3H-azepine
CID 14927385
N-[(2Z,4E,6E)-7-methyl-4-(2-methylbutyl)nona-2,4,6,8-tetraen-3-yl]prop-2-en-1-imine
CID 88267020
(12R)-4-ethyl-9,12-dimethyl-2-azatricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene
CID 89105201
N-[(2Z,4Z)-6-ethylnona-2,4-dien-5-yl]ethanimine
CID 89186964
6-(2,2-Dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene
CID 90747631
3-Ethyl-3,5-dimethyl-7-pentan-3-ylazepine
CID 90861129
3-Ethyl-3,7-dimethyl-4,5,8,9-tetrahydro-1-benzazepine
CID 90906755
3,3,5-Trimethyl-7-(2-methylbutyl)azepine
CID 90980602
(2Z)-N-(4,4-dimethylpent-2-en-3-yl)-2-ethylidene-3-methylheptan-1-imine
CID 91147991
2,4,6-Trimethyl-4-(3-methylbutyl)azepine
CID 91154019
5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine
CID 91247471
8-Ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene
CID 91319886

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine?
The IUPAC name of 3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine (CID 91138427) is 3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine.
What is the SMILES notation for 3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine?
The canonical SMILES for 3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine is CCC(C)CC1=CC(C)=CC(C)(CCC(C)C)C=N1.
What is the InChIKey of 3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine?
The InChIKey is UMHVSPKDHQFTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-7-15(4)10-17-11-16(5)12-18(6,13-19-17)9-8-14(2)3/h11-15H,7-10H2,1-6H3.
What are the key properties of 3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine?
3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine has a molecular weight of 261.45 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine is sourced from PubChem (CID 91138427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).