N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine

C14H24N2S — CID 131207952

IUPACN'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
SMILESCSCCCNCCN(C)Cc1ccccc1
InChIInChI=1S/C14H24N2S/c1-16(11-10-15-9-6-12-17-2)13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3
InChIKeyVPUBNVLDBNXMOH-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.46
Rot. Bonds9

About N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine

N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine (PubChem CID 131207952) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
PubChem CID131207952
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC NameN'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
SMILESCSCCCNCCN(C)Cc1ccccc1
InChIInChI=1S/C14H24N2S/c1-16(11-10-15-9-6-12-17-2)13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3
InChIKeyVPUBNVLDBNXMOH-UHFFFAOYSA-N
XLogP2.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine
CID 28577551
N'-benzyl-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62574688
3-[2-[benzyl(methyl)amino]ethylamino]propanamide
CID 130877851
N'-benzyl-N'-methyl-N-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 131135869
3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
CID 60669246
2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol
CID 87797872
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345115
N'-benzyl-N,N'-dimethylpentadecane-1,15-diamine
CID 90352637
N'-methyl-N'-[(4-methylphenyl)methyl]-N-pentylethane-1,2-diamine
CID 62573254
N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine
CID 144976990
N'-benzyl-N-(cyclobutylmethyl)-N'-methylpropane-1,3-diamine
CID 65459626
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine (CID 131207952) is N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine is CSCCCNCCN(C)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine?
The InChIKey is VPUBNVLDBNXMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-16(11-10-15-9-6-12-17-2)13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3.
What are the key properties of N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine?
N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine has a molecular weight of 252.43 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 131207952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).