3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine

C18H21ClN2 — CID 622606

IUPAC3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3
InChIKeyVPIXQGUBUKFLRF-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.19
Rot. Bonds4

About 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine (PubChem CID 622606) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
PubChem CID622606
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3
InChIKeyVPIXQGUBUKFLRF-UHFFFAOYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine 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-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine (CID 622606) is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine is CNCCCN1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine?
The InChIKey is VPIXQGUBUKFLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3.
What are the key properties of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine?
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine has a molecular weight of 300.83 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 622606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).