3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine

C19H23ClN2 — CID 118608285

IUPAC3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1=CC2=CC=CCC2Nc2ccc(Cl)cc21
InChIInChI=1S/C19H23ClN2/c1-22(2)11-5-7-14-12-15-6-3-4-8-18(15)21-19-10-9-16(20)13-17(14)19/h3-4,6,9-10,12-13,18,21H,5,7-8,11H2,1-2H3
InChIKeyBAAUWCUGZRACPZ-UHFFFAOYSA-N
MW314.86 g/mol
LogP4.75
Rot. Bonds4

About 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine

3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine (PubChem CID 118608285) has the molecular formula C19H23ClN2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine
PubChem CID118608285
Molecular FormulaC19H23ClN2
Molecular Weight314.86 g/mol
Exact Mass314.15
IUPAC Name3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1=CC2=CC=CCC2Nc2ccc(Cl)cc21
InChIInChI=1S/C19H23ClN2/c1-22(2)11-5-7-14-12-15-6-3-4-8-18(15)21-19-10-9-16(20)13-17(14)19/h3-4,6,9-10,12-13,18,21H,5,7-8,11H2,1-2H3
InChIKeyBAAUWCUGZRACPZ-UHFFFAOYSA-N
XLogP4.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine (CID 118608285) is 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine is CN(C)CCCC1=CC2=CC=CCC2Nc2ccc(Cl)cc21.
What is the InChIKey of 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is BAAUWCUGZRACPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2/c1-22(2)11-5-7-14-12-15-6-3-4-8-18(15)21-19-10-9-16(20)13-17(14)19/h3-4,6,9-10,12-13,18,21H,5,7-8,11H2,1-2H3.
What are the key properties of 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine?
3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 314.86 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 118608285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).