N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine

C13H14ClNS — CID 11970562

IUPACN-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine
SMILESClc1ccccc1CNCCc1ccsc1
InChIInChI=1S/C13H14ClNS/c14-13-4-2-1-3-12(13)9-15-7-5-11-6-8-16-10-11/h1-4,6,8,10,15H,5,7,9H2
InChIKeyKSLGAQJHWKENBJ-UHFFFAOYSA-N
MW251.78 g/mol
LogP3.73
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine

N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine (PubChem CID 11970562) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine
PubChem CID11970562
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC NameN-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine
SMILESClc1ccccc1CNCCc1ccsc1
InChIInChI=1S/C13H14ClNS/c14-13-4-2-1-3-12(13)9-15-7-5-11-6-8-16-10-11/h1-4,6,8,10,15H,5,7,9H2
InChIKeyKSLGAQJHWKENBJ-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine (CID 11970562) is N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine is Clc1ccccc1CNCCc1ccsc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine?
The InChIKey is KSLGAQJHWKENBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c14-13-4-2-1-3-12(13)9-15-7-5-11-6-8-16-10-11/h1-4,6,8,10,15H,5,7,9H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine?
N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine has a molecular weight of 251.78 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 11970562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).