3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine

C17H21NS — CID 64538465

IUPAC3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine
SMILESCc1cccc(CSCC(CN)c2ccccc2)c1
InChIInChI=1S/C17H21NS/c1-14-6-5-7-15(10-14)12-19-13-17(11-18)16-8-3-2-4-9-16/h2-10,17H,11-13,18H2,1H3
InChIKeySWHYDIBEBUQTHQ-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.97
Rot. Bonds6

About 3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine

3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine (PubChem CID 64538465) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine
PubChem CID64538465
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine
SMILESCc1cccc(CSCC(CN)c2ccccc2)c1
InChIInChI=1S/C17H21NS/c1-14-6-5-7-15(10-14)12-19-13-17(11-18)16-8-3-2-4-9-16/h2-10,17H,11-13,18H2,1H3
InChIKeySWHYDIBEBUQTHQ-UHFFFAOYSA-N
XLogP3.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
CID 62766585
2-phenyl-3-propylsulfanylpropan-1-amine
CID 64535835
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
2-[(3-methylphenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)ethanamine
CID 64633986
1-(2,5-dimethylphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanamine
CID 64633802
3-(3-methylphenyl)sulfonyl-2-phenylpropan-1-amine
CID 64698276
2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol
CID 78977116
N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174
1-methyl-3-(3-phenylbutyl)benzene
CID 173297999
1-(4-ethylphenyl)-N-methyl-2-[(3-methylphenyl)methylsulfanyl]ethanamine
CID 64634181
3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine
CID 134882341
2-phenyl-3-phenylsulfanylpropan-1-amine
CID 64536034

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine (CID 64538465) is 3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine is Cc1cccc(CSCC(CN)c2ccccc2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine?
The InChIKey is SWHYDIBEBUQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-14-6-5-7-15(10-14)12-19-13-17(11-18)16-8-3-2-4-9-16/h2-10,17H,11-13,18H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine?
3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine is sourced from PubChem (CID 64538465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).