N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine

C18H24N2S — CID 118584731

IUPACN-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine
SMILESCN(CCNCCSCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H24N2S/c1-20(18-10-6-3-7-11-18)14-12-19-13-15-21-16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3
InChIKeyNIIBSSJXDWLKFR-UHFFFAOYSA-N
MW300.47 g/mol
LogP3.65
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine

N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine (PubChem CID 118584731) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine
PubChem CID118584731
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC NameN-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine
SMILESCN(CCNCCSCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H24N2S/c1-20(18-10-6-3-7-11-18)14-12-19-13-15-21-16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3
InChIKeyNIIBSSJXDWLKFR-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine
CID 118585186
N-(3,3-dimethylbutyl)-N'-methyl-N'-phenylethane-1,2-diamine
CID 55085467
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine
CID 118585259
N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine
CID 118585253
N'-methyl-N-(2-methylsulfonylethyl)-N'-phenylethane-1,2-diamine
CID 62574258
6-[2-(N-methylanilino)ethylamino]hexan-1-ol
CID 70258646
N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine
CID 144977010
N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine
CID 118584973
N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine
CID 118585144
N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine
CID 112823297
2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(N-methylanilino)ethyl]acetamide
CID 55447419

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine?
The IUPAC name of N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine (CID 118584731) is N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine?
The canonical SMILES for N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine is CN(CCNCCSCc1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine?
The InChIKey is NIIBSSJXDWLKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-20(18-10-6-3-7-11-18)14-12-19-13-15-21-16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3.
What are the key properties of N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine?
N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine has a molecular weight of 300.47 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine is sourced from PubChem (CID 118584731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).