3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine

C10H19N — CID 138459787

IUPAC3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine
SMILESCC1C=C(C(C)C)CCNC1
InChIInChI=1S/C10H19N/c1-8(2)10-4-5-11-7-9(3)6-10/h6,8-9,11H,4-5,7H2,1-3H3
InChIKeyPSCCFCOFTCLSGJ-UHFFFAOYSA-N
MW153.27 g/mol
LogP2.20
Rot. Bonds1

About 3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine

3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine (PubChem CID 138459787) has the molecular formula C10H19N and a molecular weight of 153.27 g/mol. Its IUPAC name is 3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine
PubChem CID138459787
Molecular FormulaC10H19N
Molecular Weight153.27 g/mol
Exact Mass153.15
IUPAC Name3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine
SMILESCC1C=C(C(C)C)CCNC1
InChIInChI=1S/C10H19N/c1-8(2)10-4-5-11-7-9(3)6-10/h6,8-9,11H,4-5,7H2,1-3H3
InChIKeyPSCCFCOFTCLSGJ-UHFFFAOYSA-N
XLogP2.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine?
The IUPAC name of 3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine (CID 138459787) is 3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine is CC1C=C(C(C)C)CCNC1.
What is the InChIKey of 3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is PSCCFCOFTCLSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N/c1-8(2)10-4-5-11-7-9(3)6-10/h6,8-9,11H,4-5,7H2,1-3H3.
What are the key properties of 3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine?
3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 153.27 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-azepine is sourced from PubChem (CID 138459787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).