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

C11H16ClNS — CID 115639887

IUPACN-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NCc1cccc(Cl)c1
InChIInChI=1S/C11H16ClNS/c1-9(8-14-2)13-7-10-4-3-5-11(12)6-10/h3-6,9,13H,7-8H2,1-2H3
InChIKeyOPDQHRCAEATKHY-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.18
Rot. Bonds5

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

N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine (PubChem CID 115639887) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine
PubChem CID115639887
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC NameN-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NCc1cccc(Cl)c1
InChIInChI=1S/C11H16ClNS/c1-9(8-14-2)13-7-10-4-3-5-11(12)6-10/h3-6,9,13H,7-8H2,1-2H3
InChIKeyOPDQHRCAEATKHY-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-N-[(3-chlorophenyl)methyl]propan-2-amine
CID 65025963
(2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine
CID 104867783
N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900016
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821
N-[(3-chloro-5-fluorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 114453134
N-[(3-chlorophenyl)methyl]-2-methylpentan-3-amine
CID 61468636
1-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115639772
1-methylsulfanyl-N-(naphthalen-2-ylmethyl)propan-2-amine
CID 113239115
N-[(3-chlorophenyl)methyl]-1-(2-fluorophenyl)propan-2-amine
CID 115592336
1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine
CID 106353845
1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
N-[(3-chlorophenyl)methyl]heptan-4-amine
CID 63476473

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine (CID 115639887) is N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine is CSCC(C)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine?
The InChIKey is OPDQHRCAEATKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-9(8-14-2)13-7-10-4-3-5-11(12)6-10/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine?
N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine has a molecular weight of 229.78 g/mol, XLogP of 3.18, 5 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-methylsulfanylpropan-2-amine is sourced from PubChem (CID 115639887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).