(3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine

C19H21ClN2 — CID 70683015

IUPAC(3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CNc2cc(Cl)ccc21
InChIInChI=1S/C19H21ClN2/c1-22(2)11-5-8-17-16-7-4-3-6-14(16)13-21-19-12-15(20)9-10-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8+
InChIKeyYXZWPKTWLHVLEY-CAOOACKPSA-N
MW312.84 g/mol
LogP4.65
Rot. Bonds3

About (3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine

(3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 70683015) has the molecular formula C19H21ClN2 and a molecular weight of 312.84 g/mol. Its IUPAC name is (3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID70683015
Molecular FormulaC19H21ClN2
Molecular Weight312.84 g/mol
Exact Mass312.14
IUPAC Name(3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CNc2cc(Cl)ccc21
InChIInChI=1S/C19H21ClN2/c1-22(2)11-5-8-17-16-7-4-3-6-14(16)13-21-19-12-15(20)9-10-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8+
InChIKeyYXZWPKTWLHVLEY-CAOOACKPSA-N
XLogP4.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine (CID 70683015) is (3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1\c2ccccc2CNc2cc(Cl)ccc21.
What is the InChIKey of (3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is YXZWPKTWLHVLEY-CAOOACKPSA-N. The full InChI is InChI=1S/C19H21ClN2/c1-22(2)11-5-8-17-16-7-4-3-6-14(16)13-21-19-12-15(20)9-10-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8+.
What are the key properties of (3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine?
(3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 312.84 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 70683015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).