N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine

C12H18ClNOS — CID 106817133

IUPACN-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine
SMILESCc1ccc(CNC(C)CS(C)=O)cc1Cl
InChIInChI=1S/C12H18ClNOS/c1-9-4-5-11(6-12(9)13)7-14-10(2)8-16(3)15/h4-6,10,14H,7-8H2,1-3H3
InChIKeyNMCKCEXGDJNXPU-UHFFFAOYSA-N
MW259.80 g/mol
LogP2.51
Rot. Bonds5

About N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine

N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine (PubChem CID 106817133) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine
PubChem CID106817133
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine
SMILESCc1ccc(CNC(C)CS(C)=O)cc1Cl
InChIInChI=1S/C12H18ClNOS/c1-9-4-5-11(6-12(9)13)7-14-10(2)8-16(3)15/h4-6,10,14H,7-8H2,1-3H3
InChIKeyNMCKCEXGDJNXPU-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-1-cyclopropylpropan-2-amine
CID 106816843
tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
CID 107248269
N-[(3-chloro-4-methylphenyl)methyl]-1-cyclopropylethanamine
CID 106816243
2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane
CID 145435767
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106816979
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 106816985
N-[(3,4-dichlorophenyl)methyl]butan-2-amine;hydrochloride
CID 17293997
1-(3-chloro-4-methylphenyl)-N-iodomethanamine
CID 143112650
(1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 106816999
N-[(3-chloro-4-methylphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 106816707
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 106816973
(3-chloro-4-methylphenyl)methanesulfinate
CID 23171950

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine (CID 106817133) is N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine is Cc1ccc(CNC(C)CS(C)=O)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine?
The InChIKey is NMCKCEXGDJNXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-9-4-5-11(6-12(9)13)7-14-10(2)8-16(3)15/h4-6,10,14H,7-8H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine?
N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine has a molecular weight of 259.80 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine is sourced from PubChem (CID 106817133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).