1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine

C18H22ClNS — CID 63537086

IUPAC1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
SMILESCCC(N)C(SCc1ccccc1C)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNS/c1-3-17(20)18(14-8-10-16(19)11-9-14)21-12-15-7-5-4-6-13(15)2/h4-11,17-18H,3,12,20H2,1-2H3
InChIKeyLJAOUZALYGZFTI-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.36
Rot. Bonds6

About 1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine

1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine (PubChem CID 63537086) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
PubChem CID63537086
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
SMILESCCC(N)C(SCc1ccccc1C)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNS/c1-3-17(20)18(14-8-10-16(19)11-9-14)21-12-15-7-5-4-6-13(15)2/h4-11,17-18H,3,12,20H2,1-2H3
InChIKeyLJAOUZALYGZFTI-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
CID 63537088
1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine
CID 55113260
1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine
CID 103288430
1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
CID 103288364
6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine
CID 106808392
1-(4-chlorophenyl)-1-(2-methylphenyl)sulfanylpropan-2-amine
CID 55015536
1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine
CID 114865854
1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine
CID 103290913
1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 114864628
N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide
CID 76948930
4-(2-chlorophenyl)-3-(4-chlorophenyl)butan-2-amine
CID 19073641
1-(4-chlorophenyl)-1-pyrazin-2-ylsulfanylbutan-2-amine
CID 63380794

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine?
The IUPAC name of 1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine (CID 63537086) is 1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine is CCC(N)C(SCc1ccccc1C)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine?
The InChIKey is LJAOUZALYGZFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-3-17(20)18(14-8-10-16(19)11-9-14)21-12-15-7-5-4-6-13(15)2/h4-11,17-18H,3,12,20H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine?
1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine has a molecular weight of 319.90 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 63537086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).