1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine

C18H22ClNS — CID 43674027

IUPAC1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCC(NC(C)c1ccc(SC)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-4-18(15-6-5-7-16(19)12-15)20-13(2)14-8-10-17(21-3)11-9-14/h5-13,18,20H,4H2,1-3H3
InChIKeyJMFKGTJMMUOKAR-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.86
Rot. Bonds6

About 1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine

1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 43674027) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID43674027
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCC(NC(C)c1ccc(SC)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-4-18(15-6-5-7-16(19)12-15)20-13(2)14-8-10-17(21-3)11-9-14/h5-13,18,20H,4H2,1-3H3
InChIKeyJMFKGTJMMUOKAR-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81353113
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]propan-1-amine
CID 43103044
1-(4-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]propan-1-amine
CID 43097661
1-(3-chlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81365780
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81366125
1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 43674019
1-(3-chlorophenyl)-N-[(1R)-1-pyridin-3-ylethyl]propan-1-amine
CID 79139531
N-[1-(3-chlorophenyl)propyl]-3-methylbutan-2-amine
CID 43131327
N-[1-(4-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 43107996
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-(furan-2-yl)propan-1-amine
CID 81366262
N-[1-(3-chlorophenyl)propyl]-2-methylpentan-3-amine
CID 43779182
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
CID 81366139

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine (CID 43674027) is 1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine is CCC(NC(C)c1ccc(SC)cc1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is JMFKGTJMMUOKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-4-18(15-6-5-7-16(19)12-15)20-13(2)14-8-10-17(21-3)11-9-14/h5-13,18,20H,4H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 319.90 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 43674027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).