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

C13H20N2S — CID 131036276

IUPACN'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine
SMILESCN(CCNC1CSC1)Cc1ccccc1
InChIInChI=1S/C13H20N2S/c1-15(8-7-14-13-10-16-11-13)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3
InChIKeyGRSDHONFGGXYCP-UHFFFAOYSA-N
MW236.38 g/mol
LogP1.82
Rot. Bonds6

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

N'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine (PubChem CID 131036276) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine
PubChem CID131036276
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine
SMILESCN(CCNC1CSC1)Cc1ccccc1
InChIInChI=1S/C13H20N2S/c1-15(8-7-14-13-10-16-11-13)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3
InChIKeyGRSDHONFGGXYCP-UHFFFAOYSA-N
XLogP1.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-benzyl-N'-methyl-N-(4-methylcyclohexyl)propane-1,3-diamine
CID 29287205
N'-benzyl-N'-methyl-N-piperidin-4-ylpropane-1,3-diamine
CID 54903001
N-cyclohexyl-N'-methyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 62573288
N'-benzyl-N-(3,3-dimethylcyclopentyl)-N'-methylpropane-1,3-diamine
CID 80693376
N-cyclopropyl-N'-methyl-N'-(pyridazin-4-ylmethyl)ethane-1,2-diamine
CID 104670235
N-cyclopropyl-N'-methyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 60843550
N-cyclopropyl-N'-methyl-N'-(naphthalen-1-ylmethyl)ethane-1,2-diamine
CID 55002950
N'-[(4-bromophenyl)methyl]-N'-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine
CID 63503276
N'-benzyl-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62574688
N-cycloheptyl-N'-[(4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62575486
3-[2-[benzyl(methyl)amino]ethylamino]propanamide
CID 130877851
magnesium;N-benzyl-N-methylpropan-1-amine;chloride
CID 88793658

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine (CID 131036276) is N'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine is CN(CCNC1CSC1)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine?
The InChIKey is GRSDHONFGGXYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-15(8-7-14-13-10-16-11-13)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3.
What are the key properties of N'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine?
N'-benzyl-N'-methyl-N-(thietan-3-yl)ethane-1,2-diamine has a molecular weight of 236.38 g/mol, XLogP of 1.82, 6 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-(thietan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 131036276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).