4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine

C23H31ClN2O — CID 10834067

IUPAC4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine
SMILESCOc1cc2c(cc1Cl)CCN(CCCCN(C)C)CC2c1ccccc1
InChIInChI=1S/C23H31ClN2O/c1-25(2)12-7-8-13-26-14-11-19-15-22(24)23(27-3)16-20(19)21(17-26)18-9-5-4-6-10-18/h4-6,9-10,15-16,21H,7-8,11-14,17H2,1-3H3
InChIKeyWOPDWQCRTGCGSI-UHFFFAOYSA-N
MW386.97 g/mol
LogP4.68
Rot. Bonds7

About 4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine

4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine (PubChem CID 10834067) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is 4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine
PubChem CID10834067
Molecular FormulaC23H31ClN2O
Molecular Weight386.97 g/mol
Exact Mass386.21
IUPAC Name4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine
SMILESCOc1cc2c(cc1Cl)CCN(CCCCN(C)C)CC2c1ccccc1
InChIInChI=1S/C23H31ClN2O/c1-25(2)12-7-8-13-26-14-11-19-15-22(24)23(27-3)16-20(19)21(17-26)18-9-5-4-6-10-18/h4-6,9-10,15-16,21H,7-8,11-14,17H2,1-3H3
InChIKeyWOPDWQCRTGCGSI-UHFFFAOYSA-N
XLogP4.68
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.97
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine (CID 10834067) is 4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine is COc1cc2c(cc1Cl)CCN(CCCCN(C)C)CC2c1ccccc1.
What is the InChIKey of 4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine?
The InChIKey is WOPDWQCRTGCGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O/c1-25(2)12-7-8-13-26-14-11-19-15-22(24)23(27-3)16-20(19)21(17-26)18-9-5-4-6-10-18/h4-6,9-10,15-16,21H,7-8,11-14,17H2,1-3H3.
What are the key properties of 4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine?
4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine has a molecular weight of 386.97 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 10834067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).