4,7-di(propan-2-yl)-3H-azepine

C12H19N — CID 11819584

IUPAC4,7-di(propan-2-yl)-3H-azepine
SMILESCC(C)C1=CC=C(C(C)C)N=CC1
InChIInChI=1S/C12H19N/c1-9(2)11-5-6-12(10(3)4)13-8-7-11/h5-6,8-10H,7H2,1-4H3
InChIKeyVXEHEYFHXQTISU-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.58
Rot. Bonds2

About 4,7-di(propan-2-yl)-3H-azepine

4,7-di(propan-2-yl)-3H-azepine (PubChem CID 11819584) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 4,7-di(propan-2-yl)-3H-azepine.

Molecular Properties

Compound Name4,7-di(propan-2-yl)-3H-azepine
PubChem CID11819584
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name4,7-di(propan-2-yl)-3H-azepine
SMILESCC(C)C1=CC=C(C(C)C)N=CC1
InChIInChI=1S/C12H19N/c1-9(2)11-5-6-12(10(3)4)13-8-7-11/h5-6,8-10H,7H2,1-4H3
InChIKeyVXEHEYFHXQTISU-UHFFFAOYSA-N
XLogP3.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,7-ditert-butyl-3H-azepine
CID 14927385
2,5-di(propan-2-yl)-3H-azepine
CID 10241356
4-Methylidene-2,3-di(propan-2-yl)pyrrole
CID 60125506
N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimine
CID 89038846
3-Ethyl-3,5-dimethyl-7-pentan-3-ylazepine
CID 90861129
3-methyl-6-[(4E)-nona-2,4,6-trien-4-yl]-3,4-dihydropyridine
CID 90880500
3,7-dimethyl-3H-azepine
CID 90898993
3,3,5-Trimethyl-7-(2-methylbutyl)azepine
CID 90980602
N-[(2E)-6-methylocta-2,4,6-trien-2-yl]ethanimine
CID 91116659
2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine
CID 91190312
2-ethyl-4-methyl-6-propan-2-yl-4H-azepine
CID 91195941
N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine
CID 91216682

Frequently Asked Questions

What is the IUPAC name of 4,7-di(propan-2-yl)-3H-azepine?
The IUPAC name of 4,7-di(propan-2-yl)-3H-azepine (CID 11819584) is 4,7-di(propan-2-yl)-3H-azepine.
What is the SMILES notation for 4,7-di(propan-2-yl)-3H-azepine?
The canonical SMILES for 4,7-di(propan-2-yl)-3H-azepine is CC(C)C1=CC=C(C(C)C)N=CC1.
What is the InChIKey of 4,7-di(propan-2-yl)-3H-azepine?
The InChIKey is VXEHEYFHXQTISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-9(2)11-5-6-12(10(3)4)13-8-7-11/h5-6,8-10H,7H2,1-4H3.
What are the key properties of 4,7-di(propan-2-yl)-3H-azepine?
4,7-di(propan-2-yl)-3H-azepine has a molecular weight of 177.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propan-2-yl)-3H-azepine is sourced from PubChem (CID 11819584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).