N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine

C13H12Cl3NS — CID 79419866

IUPACN-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
SMILESCC(NCc1cc(Cl)cs1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl3NS/c1-8(9-2-3-12(15)13(16)4-9)17-6-11-5-10(14)7-18-11/h2-5,7-8,17H,6H2,1H3
InChIKeyOJVFQGALKANMQK-UHFFFAOYSA-N
MW320.67 g/mol
LogP5.56
Rot. Bonds4

About N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine

N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine (PubChem CID 79419866) has the molecular formula C13H12Cl3NS and a molecular weight of 320.67 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
PubChem CID79419866
Molecular FormulaC13H12Cl3NS
Molecular Weight320.67 g/mol
Exact Mass318.98
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
SMILESCC(NCc1cc(Cl)cs1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl3NS/c1-8(9-2-3-12(15)13(16)4-9)17-6-11-5-10(14)7-18-11/h2-5,7-8,17H,6H2,1H3
InChIKeyOJVFQGALKANMQK-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.67
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(4-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]ethanamine
CID 81352477
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylphenyl)ethanamine
CID 79419624
5-[[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]methyl]thiophene-3-carboxamide
CID 96526651
4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile
CID 79420315
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 79427378
1-(3,4-dichlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43078567
(1R)-1-(2-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]ethanamine
CID 81377663
1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 65246502
N-[(4-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 79420654
(1S)-N-[(4-chlorothiophen-2-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401866
N-[(4-chlorothiophen-2-yl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 79419831
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 79427265

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine (CID 79419866) is N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine is CC(NCc1cc(Cl)cs1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
The InChIKey is OJVFQGALKANMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NS/c1-8(9-2-3-12(15)13(16)4-9)17-6-11-5-10(14)7-18-11/h2-5,7-8,17H,6H2,1H3.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine has a molecular weight of 320.67 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 79419866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).