N-benzyl-2-(2-methylphenyl)sulfanylethanamine

C16H19NS — CID 55091993

IUPACN-benzyl-2-(2-methylphenyl)sulfanylethanamine
SMILESCc1ccccc1SCCNCc1ccccc1
InChIInChI=1S/C16H19NS/c1-14-7-5-6-10-16(14)18-12-11-17-13-15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3
InChIKeyBGFHLPZTHFXCRI-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.88
Rot. Bonds6

About N-benzyl-2-(2-methylphenyl)sulfanylethanamine

N-benzyl-2-(2-methylphenyl)sulfanylethanamine (PubChem CID 55091993) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-benzyl-2-(2-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound NameN-benzyl-2-(2-methylphenyl)sulfanylethanamine
PubChem CID55091993
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC NameN-benzyl-2-(2-methylphenyl)sulfanylethanamine
SMILESCc1ccccc1SCCNCc1ccccc1
InChIInChI=1S/C16H19NS/c1-14-7-5-6-10-16(14)18-12-11-17-13-15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3
InChIKeyBGFHLPZTHFXCRI-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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-methyl-2-(2-phenylethylsulfanyl)benzene
CID 59416597
1-methyl-2-[2-(4-methylphenyl)ethylsulfanyl]benzene
CID 162413618
N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
CID 102925922
acetaldehyde;1-benzylsulfanyl-2-methylbenzene
CID 142946085
2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine
CID 62576594
4-fluoro-N-[2-(2-methylphenyl)sulfanylethyl]aniline
CID 62577601
N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine
CID 130748244
N-benzyl-3-(2-methylphenyl)propan-1-amine
CID 62047692
5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine
CID 55194967
(1R)-3-(benzylamino)-1-(2-methylphenyl)propan-1-ol
CID 134955174
2-phenylsulfanyl-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437612
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
CID 60664698

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-methylphenyl)sulfanylethanamine?
The IUPAC name of N-benzyl-2-(2-methylphenyl)sulfanylethanamine (CID 55091993) is N-benzyl-2-(2-methylphenyl)sulfanylethanamine.
What is the SMILES notation for N-benzyl-2-(2-methylphenyl)sulfanylethanamine?
The canonical SMILES for N-benzyl-2-(2-methylphenyl)sulfanylethanamine is Cc1ccccc1SCCNCc1ccccc1.
What is the InChIKey of N-benzyl-2-(2-methylphenyl)sulfanylethanamine?
The InChIKey is BGFHLPZTHFXCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-14-7-5-6-10-16(14)18-12-11-17-13-15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3.
What are the key properties of N-benzyl-2-(2-methylphenyl)sulfanylethanamine?
N-benzyl-2-(2-methylphenyl)sulfanylethanamine has a molecular weight of 257.40 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 55091993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).