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

C12H18ClNS — CID 106863169

IUPACN-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1ccc(C)cc1Cl
InChIInChI=1S/C12H18ClNS/c1-9-4-5-11(12(13)6-9)8-14-7-10(2)15-3/h4-6,10,14H,7-8H2,1-3H3
InChIKeyJRJQRWBVZVIVBX-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.49
Rot. Bonds5

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

N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine (PubChem CID 106863169) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine
PubChem CID106863169
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC NameN-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1ccc(C)cc1Cl
InChIInChI=1S/C12H18ClNS/c1-9-4-5-11(12(13)6-9)8-14-7-10(2)15-3/h4-6,10,14H,7-8H2,1-3H3
InChIKeyJRJQRWBVZVIVBX-UHFFFAOYSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106863244
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757713
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757558
N-[(2-chloro-4-methylphenyl)methyl]-2-phenylpropan-1-amine
CID 106863140
4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
CID 106862742
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106869920
N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106862000
1-(2-chloro-4-methylphenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 106862733
N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine
CID 106861235
3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077984
(2-chloro-4-methylphenyl)methylhydrazine
CID 106860884
2-[(2-chloro-4-methylphenyl)methylamino]acetic acid
CID 106865112

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine (CID 106863169) is N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine is CSC(C)CNCc1ccc(C)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is JRJQRWBVZVIVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-9-4-5-11(12(13)6-9)8-14-7-10(2)15-3/h4-6,10,14H,7-8H2,1-3H3.
What are the key properties of N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine?
N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine has a molecular weight of 243.80 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 106863169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).