N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine

C12H18ClNS — CID 115900016

IUPACN-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-3-12(9-15-2)14-8-10-5-4-6-11(13)7-10/h4-7,12,14H,3,8-9H2,1-2H3
InChIKeyVJBNSSZTCYALDG-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.57
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine

N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine (PubChem CID 115900016) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
PubChem CID115900016
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC NameN-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-3-12(9-15-2)14-8-10-5-4-6-11(13)7-10/h4-7,12,14H,3,8-9H2,1-2H3
InChIKeyVJBNSSZTCYALDG-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methylamino]butan-1-ol
CID 4711843
N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900017
N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639887
N-[(3-chlorophenyl)methyl]heptan-3-amine
CID 4712076
N-[(3-chlorophenyl)methyl]heptan-4-amine
CID 63476473
1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine
CID 62691555
N-[(3-chlorophenyl)methyl]-2-methylpentan-3-amine
CID 61468636
3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide
CID 77027177
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899865
N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899776
1-chloro-N-[(3-chlorophenyl)methyl]propan-2-amine
CID 65025963
N-[(3,5-dichlorophenyl)methyl]pentan-3-amine
CID 60788781

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine (CID 115900016) is N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine is CCC(CSC)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is VJBNSSZTCYALDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-3-12(9-15-2)14-8-10-5-4-6-11(13)7-10/h4-7,12,14H,3,8-9H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 243.80 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115900016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).