N-benzyl-2-(4-methylsulfanylphenyl)ethanamine

C16H19NS — CID 102197359

IUPACN-benzyl-2-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(CCNCc2ccccc2)cc1
InChIInChI=1S/C16H19NS/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeyPTQSCDKUVRFIKJ-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.74
Rot. Bonds6

About N-benzyl-2-(4-methylsulfanylphenyl)ethanamine

N-benzyl-2-(4-methylsulfanylphenyl)ethanamine (PubChem CID 102197359) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-benzyl-2-(4-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(4-methylsulfanylphenyl)ethanamine
PubChem CID102197359
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC NameN-benzyl-2-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(CCNCc2ccccc2)cc1
InChIInChI=1S/C16H19NS/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeyPTQSCDKUVRFIKJ-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3783893
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
CID 115228282
N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 64866405
N-[[4-(2-methylpropyl)phenyl]methyl]-2-phenylethanamine
CID 79017859
N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
CID 115206026
2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide
CID 75531299
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
1-benzyl-4-methylsulfanylbenzene
CID 23524923
N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-methylsulfanylphenyl)ethanamine?
The IUPAC name of N-benzyl-2-(4-methylsulfanylphenyl)ethanamine (CID 102197359) is N-benzyl-2-(4-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for N-benzyl-2-(4-methylsulfanylphenyl)ethanamine?
The canonical SMILES for N-benzyl-2-(4-methylsulfanylphenyl)ethanamine is CSc1ccc(CCNCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-(4-methylsulfanylphenyl)ethanamine?
The InChIKey is PTQSCDKUVRFIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3.
What are the key properties of N-benzyl-2-(4-methylsulfanylphenyl)ethanamine?
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine has a molecular weight of 257.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 102197359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).