N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine

C18H22ClNS — CID 79213464

IUPACN-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1)c1ccccc1SC
InChIInChI=1S/C18H22ClNS/c1-3-12-20-17(13-14-8-10-15(19)11-9-14)16-6-4-5-7-18(16)21-2/h4-11,17,20H,3,12-13H2,1-2H3
InChIKeyRIJWCEGBENWOKB-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.35
Rot. Bonds7

About N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine

N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 79213464) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID79213464
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC NameN-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1)c1ccccc1SC
InChIInChI=1S/C18H22ClNS/c1-3-12-20-17(13-14-8-10-15(19)11-9-14)16-6-4-5-7-18(16)21-2/h4-11,17,20H,3,12-13H2,1-2H3
InChIKeyRIJWCEGBENWOKB-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-chlorophenyl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine
CID 63412651
N-[1-(5-chloro-2-fluorophenyl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 63527400
N-[1-(2-chlorophenyl)-2-phenylethyl]propan-1-amine
CID 63412426
1-(2-chlorophenyl)-2-(4-chlorophenyl)-N-ethylethanamine
CID 63412910
N-[2-(4-chlorophenyl)-1-(2,4-dibromophenyl)ethyl]propan-1-amine
CID 107944998
N-[(2-chlorophenyl)-(2-methylsulfanylphenyl)methyl]propan-1-amine
CID 115801336
N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 107892255
N-[1-(2-bromophenyl)-2-(4-bromophenyl)ethyl]propan-1-amine
CID 63415176
[1-(2-methylsulfanylphenyl)-2-(4-propan-2-ylphenyl)ethyl]hydrazine
CID 105297270
N-[2-(4-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105085259
N-[1-(2-chlorofuran-3-yl)-2-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 106687928
2-(2,6-dichlorophenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine
CID 115830311

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine (CID 79213464) is N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)cc1)c1ccccc1SC.
What is the InChIKey of N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is RIJWCEGBENWOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-3-12-20-17(13-14-8-10-15(19)11-9-14)16-6-4-5-7-18(16)21-2/h4-11,17,20H,3,12-13H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine?
N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 319.90 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-1-(2-methylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 79213464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).