1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine

C13H21NS — CID 115660780

IUPAC1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1cccc(C)c1
InChIInChI=1S/C13H21NS/c1-4-15-10-12(3)14-9-13-7-5-6-11(2)8-13/h5-8,12,14H,4,9-10H2,1-3H3
InChIKeyYNSJKZDBNTTZCH-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.23
Rot. Bonds6

About 1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine

1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine (PubChem CID 115660780) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine
PubChem CID115660780
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1cccc(C)c1
InChIInChI=1S/C13H21NS/c1-4-15-10-12(3)14-9-13-7-5-6-11(2)8-13/h5-8,12,14H,4,9-10H2,1-3H3
InChIKeyYNSJKZDBNTTZCH-UHFFFAOYSA-N
XLogP3.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115660699
1-methoxy-N-[(3-methylphenyl)methyl]propan-2-amine;propane
CID 142218132
3-[(3-methylphenyl)methylamino]butan-1-ol
CID 78997783
2-methyl-N-[(3-methylphenyl)methyl]pentan-3-amine
CID 43768749
1-methoxy-N-[(3-methylphenyl)methyl]propan-2-amine bromide
CID 53314010
(4R)-4-[(3-methylphenyl)methylamino]pentan-1-ol
CID 97051534
4-[(3-methylphenyl)methylamino]pentan-1-ol
CID 75356495
N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639887
N"-[(3-methylphenyl)methyl]methanetriamine
CID 144552123
1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
CID 115660639
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688195

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine?
The IUPAC name of 1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine (CID 115660780) is 1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine is CCSCC(C)NCc1cccc(C)c1.
What is the InChIKey of 1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine?
The InChIKey is YNSJKZDBNTTZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-15-10-12(3)14-9-13-7-5-6-11(2)8-13/h5-8,12,14H,4,9-10H2,1-3H3.
What are the key properties of 1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine?
1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine has a molecular weight of 223.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 115660780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).