2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde

C29H25ClN2OS — CID 145482778

IUPAC2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde
SMILESCNCCc1cccc(Cl)c1.O=Cc1ccc2c(c1)N=C(c1ccccc1)c1ccccc1S2
InChIInChI=1S/C20H13NOS.C9H12ClN/c22-13-14-10-11-19-17(12-14)21-20(15-6-2-1-3-7-15)16-8-4-5-9-18(16)23-19;1-11-6-5-8-3-2-4-9(10)7-8/h1-13H;2-4,7,11H,5-6H2,1H3
InChIKeyJGOQOIITWQSTIP-UHFFFAOYSA-N
MW485.05 g/mol
LogP7.23
Rot. Bonds5

About 2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde

2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde (PubChem CID 145482778) has the molecular formula C29H25ClN2OS and a molecular weight of 485.05 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde
PubChem CID145482778
Molecular FormulaC29H25ClN2OS
Molecular Weight485.05 g/mol
Exact Mass484.14
IUPAC Name2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde
SMILESCNCCc1cccc(Cl)c1.O=Cc1ccc2c(c1)N=C(c1ccccc1)c1ccccc1S2
InChIInChI=1S/C20H13NOS.C9H12ClN/c22-13-14-10-11-19-17(12-14)21-20(15-6-2-1-3-7-15)16-8-4-5-9-18(16)23-19;1-11-6-5-8-3-2-4-9(10)7-8/h1-13H;2-4,7,11H,5-6H2,1H3
InChIKeyJGOQOIITWQSTIP-UHFFFAOYSA-N
XLogP7.23
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.05
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde?
The IUPAC name of 2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde (CID 145482778) is 2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde.
What is the SMILES notation for 2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde?
The canonical SMILES for 2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde is CNCCc1cccc(Cl)c1.O=Cc1ccc2c(c1)N=C(c1ccccc1)c1ccccc1S2.
What is the InChIKey of 2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde?
The InChIKey is JGOQOIITWQSTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NOS.C9H12ClN/c22-13-14-10-11-19-17(12-14)21-20(15-6-2-1-3-7-15)16-8-4-5-9-18(16)23-19;1-11-6-5-8-3-2-4-9(10)7-8/h1-13H;2-4,7,11H,5-6H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde?
2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde has a molecular weight of 485.05 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde is sourced from PubChem (CID 145482778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).