N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine

C19H18ClNS — CID 3062006

IUPACN-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine
SMILESClc1ccc(CC(NCc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C19H18ClNS/c20-17-10-8-15(9-11-17)13-18(19-7-4-12-22-19)21-14-16-5-2-1-3-6-16/h1-12,18,21H,13-14H2
InChIKeyBYMAZHUWLAFXFI-UHFFFAOYSA-N
MW327.88 g/mol
LogP5.48
Rot. Bonds6

About N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine

N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine (PubChem CID 3062006) has the molecular formula C19H18ClNS and a molecular weight of 327.88 g/mol. Its IUPAC name is N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine
PubChem CID3062006
Molecular FormulaC19H18ClNS
Molecular Weight327.88 g/mol
Exact Mass327.08
IUPAC NameN-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine
SMILESClc1ccc(CC(NCc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C19H18ClNS/c20-17-10-8-15(9-11-17)13-18(19-7-4-12-22-19)21-14-16-5-2-1-3-6-16/h1-12,18,21H,13-14H2
InChIKeyBYMAZHUWLAFXFI-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.88
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine?
The IUPAC name of N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine (CID 3062006) is N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine?
The canonical SMILES for N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine is Clc1ccc(CC(NCc2ccccc2)c2cccs2)cc1.
What is the InChIKey of N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine?
The InChIKey is BYMAZHUWLAFXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNS/c20-17-10-8-15(9-11-17)13-18(19-7-4-12-22-19)21-14-16-5-2-1-3-6-16/h1-12,18,21H,13-14H2.
What are the key properties of N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine?
N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine has a molecular weight of 327.88 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-chlorophenyl)-1-thiophen-2-ylethanamine is sourced from PubChem (CID 3062006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).