N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine

C17H21NS — CID 44590833

IUPACN-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine
SMILESCSc1ccc(CC(C)NCc2ccccc2)cc1
InChIInChI=1S/C17H21NS/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15/h3-11,14,18H,12-13H2,1-2H3
InChIKeyQEQAMHYLSSHHKL-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.13
Rot. Bonds6

About N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine

N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine (PubChem CID 44590833) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound NameN-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine
PubChem CID44590833
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine
SMILESCSc1ccc(CC(C)NCc2ccccc2)cc1
InChIInChI=1S/C17H21NS/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15/h3-11,14,18H,12-13H2,1-2H3
InChIKeyQEQAMHYLSSHHKL-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine?
The IUPAC name of N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine (CID 44590833) is N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine?
The canonical SMILES for N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine is CSc1ccc(CC(C)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine?
The InChIKey is QEQAMHYLSSHHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15/h3-11,14,18H,12-13H2,1-2H3.
What are the key properties of N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine?
N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine has a molecular weight of 271.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-methylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 44590833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).