[3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine

C16H18ClNOS — CID 102670623

IUPAC[3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine
SMILESCc1ccc(C)c(S(=O)Cc2ccc(CN)cc2Cl)c1
InChIInChI=1S/C16H18ClNOS/c1-11-3-4-12(2)16(7-11)20(19)10-14-6-5-13(9-18)8-15(14)17/h3-8H,9-10,18H2,1-2H3
InChIKeyFMNFDIXWKKQXCQ-UHFFFAOYSA-N
MW307.85 g/mol
LogP3.72
Rot. Bonds4

About [3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine

[3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine (PubChem CID 102670623) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is [3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine
PubChem CID102670623
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name[3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine
SMILESCc1ccc(C)c(S(=O)Cc2ccc(CN)cc2Cl)c1
InChIInChI=1S/C16H18ClNOS/c1-11-3-4-12(2)16(7-11)20(19)10-14-6-5-13(9-18)8-15(14)17/h3-8H,9-10,18H2,1-2H3
InChIKeyFMNFDIXWKKQXCQ-UHFFFAOYSA-N
XLogP3.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
[3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
CID 102670629
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline
CID 106871027
[3-[(2,4-dimethylphenyl)sulfinylmethyl]-4-methoxyphenyl]methanamine
CID 64659288
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
[3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
CID 102670575
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
[3-chloro-4-[(2,4-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
CID 102670576
4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486091
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
(2-chloro-4-methylphenyl)methanesulfinic acid
CID 174497661

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine (CID 102670623) is [3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine is Cc1ccc(C)c(S(=O)Cc2ccc(CN)cc2Cl)c1.
What is the InChIKey of [3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine?
The InChIKey is FMNFDIXWKKQXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-11-3-4-12(2)16(7-11)20(19)10-14-6-5-13(9-18)8-15(14)17/h3-8H,9-10,18H2,1-2H3.
What are the key properties of [3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine?
[3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine has a molecular weight of 307.85 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine is sourced from PubChem (CID 102670623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).