2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine

C16H18ClNS — CID 114792485

IUPAC2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine
SMILESCc1cc(SCc2ccc(Cl)cc2)ccc1CCN
InChIInChI=1S/C16H18ClNS/c1-12-10-16(7-4-14(12)8-9-18)19-11-13-2-5-15(17)6-3-13/h2-7,10H,8-9,11,18H2,1H3
InChIKeyVKXJLQJCLKAXLF-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.44
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine

2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine (PubChem CID 114792485) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine
PubChem CID114792485
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine
SMILESCc1cc(SCc2ccc(Cl)cc2)ccc1CCN
InChIInChI=1S/C16H18ClNS/c1-12-10-16(7-4-14(12)8-9-18)19-11-13-2-5-15(17)6-3-13/h2-7,10H,8-9,11,18H2,1H3
InChIKeyVKXJLQJCLKAXLF-UHFFFAOYSA-N
XLogP4.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-2-methylphenyl)ethanamine;hydrochloride
CID 71089492
1-chloro-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 11701538
4-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-N,3-dimethylaniline
CID 63785395
[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine
CID 114790763
[3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine
CID 102669115
2-[2-[(4-chlorophenyl)methylsulfanyl]-5-fluorophenyl]ethanamine
CID 114792466
[5-[(4-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]methanamine
CID 65338654
2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 114866036
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine
CID 115479306
1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone
CID 114790216
2-[2-methyl-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 63818905
2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 114866343

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine?
The IUPAC name of 2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine (CID 114792485) is 2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine is Cc1cc(SCc2ccc(Cl)cc2)ccc1CCN.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine?
The InChIKey is VKXJLQJCLKAXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-12-10-16(7-4-14(12)8-9-18)19-11-13-2-5-15(17)6-3-13/h2-7,10H,8-9,11,18H2,1H3.
What are the key properties of 2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine?
2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine has a molecular weight of 291.85 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine is sourced from PubChem (CID 114792485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).