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

C13H20ClNS — CID 106863244

IUPACN-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ccc(C)cc1Cl
InChIInChI=1S/C13H20ClNS/c1-10-4-5-12(13(14)8-10)9-15-7-6-11(2)16-3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyQKYGORNRKXZEOT-UHFFFAOYSA-N
MW257.83 g/mol
LogP3.88
Rot. Bonds6

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

N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 106863244) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine
PubChem CID106863244
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC NameN-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ccc(C)cc1Cl
InChIInChI=1S/C13H20ClNS/c1-10-4-5-12(13(14)8-10)9-15-7-6-11(2)16-3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyQKYGORNRKXZEOT-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 106863169
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]-N-methylpropane-1,3-diamine
CID 106861235
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757713
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115617490
N-[(2-chloro-4-methylphenyl)methyl]decan-1-amine
CID 106862878
N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106862000
N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604329
N-[(2-chloro-4-methylphenyl)methyl]-2-phenylpropan-1-amine
CID 106863140
1-(2-chloro-4-methylphenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 106862733
3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082248

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine (CID 106863244) is N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNCc1ccc(C)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is QKYGORNRKXZEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-10-4-5-12(13(14)8-10)9-15-7-6-11(2)16-3/h4-5,8,11,15H,6-7,9H2,1-3H3.
What are the key properties of N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine?
N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 257.83 g/mol, XLogP of 3.88, 6 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]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 106863244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).