2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine

C18H18ClNS — CID 21315901

IUPAC2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine
SMILESCCN(CC)c1c(-c2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C18H18ClNS/c1-3-20(4-2)17-15-7-5-6-8-16(15)21-18(17)13-9-11-14(19)12-10-13/h5-12H,3-4H2,1-2H3
InChIKeyJVKGXYPVZOJWBA-UHFFFAOYSA-N
MW315.87 g/mol
LogP6.07
Rot. Bonds4

About 2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine

2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine (PubChem CID 21315901) has the molecular formula C18H18ClNS and a molecular weight of 315.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine
PubChem CID21315901
Molecular FormulaC18H18ClNS
Molecular Weight315.87 g/mol
Exact Mass315.08
IUPAC Name2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine
SMILESCCN(CC)c1c(-c2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C18H18ClNS/c1-3-20(4-2)17-15-7-5-6-8-16(15)21-18(17)13-9-11-14(19)12-10-13/h5-12H,3-4H2,1-2H3
InChIKeyJVKGXYPVZOJWBA-UHFFFAOYSA-N
XLogP6.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.87
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine?
The IUPAC name of 2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine (CID 21315901) is 2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine?
The canonical SMILES for 2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine is CCN(CC)c1c(-c2ccc(Cl)cc2)sc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine?
The InChIKey is JVKGXYPVZOJWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNS/c1-3-20(4-2)17-15-7-5-6-8-16(15)21-18(17)13-9-11-14(19)12-10-13/h5-12H,3-4H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine?
2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine has a molecular weight of 315.87 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N,N-diethyl-1-benzothiophen-3-amine is sourced from PubChem (CID 21315901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).