1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine

C18H22ClNS — CID 81159544

IUPAC1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(SCc2cccc(C)c2)c(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-3-16(20)10-14-7-8-18(17(19)11-14)21-12-15-6-4-5-13(2)9-15/h4-9,11,16H,3,10,12,20H2,1-2H3
InChIKeyGCXOMEIJHFWFTC-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.22
Rot. Bonds6

About 1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine

1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine (PubChem CID 81159544) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine
PubChem CID81159544
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(SCc2cccc(C)c2)c(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-3-16(20)10-14-7-8-18(17(19)11-14)21-12-15-6-4-5-13(2)9-15/h4-9,11,16H,3,10,12,20H2,1-2H3
InChIKeyGCXOMEIJHFWFTC-UHFFFAOYSA-N
XLogP5.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 81159837
3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 55225111
1-(3,4-dichlorophenyl)butan-2-amine;hydrochloride
CID 170888463
1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine
CID 81160027
1,4-bis(3-methylphenyl)butan-2-amine
CID 62390102
1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
CID 107892082
4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 114089214
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine
CID 63943720
4-methyl-1-(3-methylphenyl)pentan-2-amine
CID 59323309
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butan-2-amine
CID 81159584
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine (CID 81159544) is 1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine is CCC(N)Cc1ccc(SCc2cccc(C)c2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine?
The InChIKey is GCXOMEIJHFWFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-3-16(20)10-14-7-8-18(17(19)11-14)21-12-15-6-4-5-13(2)9-15/h4-9,11,16H,3,10,12,20H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine?
1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine has a molecular weight of 319.90 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine is sourced from PubChem (CID 81159544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).