ethane;7-pentan-2-yl-3H-azepine

C15H29N — CID 142057670

IUPACethane;7-pentan-2-yl-3H-azepine
SMILESCC.CC.CCCC(C)C1=CC=CCC=N1
InChIInChI=1S/C11H17N.2C2H6/c1-3-7-10(2)11-8-5-4-6-9-12-11;2*1-2/h4-5,8-10H,3,6-7H2,1-2H3;2*1-2H3
InChIKeyAWIDTRSUEUKVNG-UHFFFAOYSA-N
MW223.40 g/mol
LogP5.39
Rot. Bonds3

About ethane;7-pentan-2-yl-3H-azepine

ethane;7-pentan-2-yl-3H-azepine (PubChem CID 142057670) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is ethane;7-pentan-2-yl-3H-azepine.

Molecular Properties

Compound Nameethane;7-pentan-2-yl-3H-azepine
PubChem CID142057670
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Nameethane;7-pentan-2-yl-3H-azepine
SMILESCC.CC.CCCC(C)C1=CC=CCC=N1
InChIInChI=1S/C11H17N.2C2H6/c1-3-7-10(2)11-8-5-4-6-9-12-11;2*1-2/h4-5,8-10H,3,6-7H2,1-2H3;2*1-2H3
InChIKeyAWIDTRSUEUKVNG-UHFFFAOYSA-N
XLogP5.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.40
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,7-di(propan-2-yl)-3H-azepine
CID 11819584
7-propyl-3H-azepine
CID 14610141
5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole
CID 58164963
5-(3-methylbutyl)-3H-pyrrole
CID 58324839
N-[(2Z,4E,6E)-7-methyl-4-(2-methylbutyl)nona-2,4,6,8-tetraen-3-yl]prop-2-en-1-imine
CID 88267020
N-[(2Z,4Z)-6-ethylnona-2,4-dien-5-yl]ethanimine
CID 89186964
2-methyl-N-(5-methylcyclopenten-1-yl)propan-1-imine
CID 89211315
3-Ethyl-3,5-dimethyl-7-pentan-3-ylazepine
CID 90861129
3,7-dimethyl-3H-azepine
CID 90898993
3,3,5-Trimethyl-7-(2-methylbutyl)azepine
CID 90980602
3,5,7-Trimethyl-5-(3-methylbutyl)-1,4-diazepine
CID 91042445
3,5-Dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine
CID 91138427

Frequently Asked Questions

What is the IUPAC name of ethane;7-pentan-2-yl-3H-azepine?
The IUPAC name of ethane;7-pentan-2-yl-3H-azepine (CID 142057670) is ethane;7-pentan-2-yl-3H-azepine.
What is the SMILES notation for ethane;7-pentan-2-yl-3H-azepine?
The canonical SMILES for ethane;7-pentan-2-yl-3H-azepine is CC.CC.CCCC(C)C1=CC=CCC=N1.
What is the InChIKey of ethane;7-pentan-2-yl-3H-azepine?
The InChIKey is AWIDTRSUEUKVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.2C2H6/c1-3-7-10(2)11-8-5-4-6-9-12-11;2*1-2/h4-5,8-10H,3,6-7H2,1-2H3;2*1-2H3.
What are the key properties of ethane;7-pentan-2-yl-3H-azepine?
ethane;7-pentan-2-yl-3H-azepine has a molecular weight of 223.40 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-pentan-2-yl-3H-azepine is sourced from PubChem (CID 142057670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).