(3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine

C8H15N — CID 138616856

IUPAC(3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine
SMILESC[C@@H]1CC=CCN(C)C1
InChIInChI=1S/C8H15N/c1-8-5-3-4-6-9(2)7-8/h3-4,8H,5-7H2,1-2H3/t8-/m1/s1
InChIKeyBHEGYAYXARWDCH-MRVPVSSYSA-N
MW125.21 g/mol
LogP1.51
Rot. Bonds

About (3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine

(3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine (PubChem CID 138616856) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine
PubChem CID138616856
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Name(3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine
SMILESC[C@@H]1CC=CCN(C)C1
InChIInChI=1S/C8H15N/c1-8-5-3-4-6-9(2)7-8/h3-4,8H,5-7H2,1-2H3/t8-/m1/s1
InChIKeyBHEGYAYXARWDCH-MRVPVSSYSA-N
XLogP1.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine with MolForge

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

Launch Full Analysis

Related Compounds

1,3-Cyclopentadiene, 5-[2-(dimethylamino)ethyl]-
CID 546878
1-Azabicyclo[3.2.1]oct-3-ene
CID 57766363
1-Ethyl-5-fluoro-2,3,4,7-tetrahydroazepine
CID 168224909
4-Fluoro-1-methyl-2,3,4,7-tetrahydroazepine
CID 169145456
1-Ethyl-4-fluoro-2,3,4,7-tetrahydroazepine
CID 169981732
(7R)-6-fluoro-1,7-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 178929923
(7R)-3-fluoro-1,7-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 178930032
6-Fluoro-1,7-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 178930581
(7R)-5-fluoro-1,7-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 178930981
(7R)-4-fluoro-1,7-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 178931933
(2S)-4-fluoro-2-methyl-1,7-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 178932550
N,N-diethyl-3,7-dimethylocta-4,6-dienylamine
CID 129777622

Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of (3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine (CID 138616856) is (3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for (3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for (3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine is C[C@@H]1CC=CCN(C)C1.
What is the InChIKey of (3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine?
The InChIKey is BHEGYAYXARWDCH-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H15N/c1-8-5-3-4-6-9(2)7-8/h3-4,8H,5-7H2,1-2H3/t8-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine?
(3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine has a molecular weight of 125.21 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 138616856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).