3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile

C13H19N3 — CID 106511629

IUPAC3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile
SMILESCC(C#N)CN(CCN)Cc1ccccc1
InChIInChI=1S/C13H19N3/c1-12(9-15)10-16(8-7-14)11-13-5-3-2-4-6-13/h2-6,12H,7-8,10-11,14H2,1H3
InChIKeyUHLBAEKANQBDCP-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.61
Rot. Bonds6

About 3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile

3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile (PubChem CID 106511629) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile
PubChem CID106511629
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile
SMILESCC(C#N)CN(CCN)Cc1ccccc1
InChIInChI=1S/C13H19N3/c1-12(9-15)10-16(8-7-14)11-13-5-3-2-4-6-13/h2-6,12H,7-8,10-11,14H2,1H3
InChIKeyUHLBAEKANQBDCP-UHFFFAOYSA-N
XLogP1.61
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[benzyl(ethyl)amino]-2-methylpropanenitrile
CID 39161374
N'-benzyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23995073
3-[2-aminoethyl(benzyl)amino]-2-methylpropanamide
CID 55031850
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
2-[(dibenzylamino)methyl]-3-methylbutanenitrile
CID 131059101
3-[ethyl(3-phenylpropyl)amino]-2-methylpropanenitrile
CID 61225285
2-[benzyl(propyl)amino]-N-(2-cyanopropyl)-N-ethylacetamide
CID 87013152
N'-benzyl-N'-(2-ethylhexyl)ethane-1,2-diamine
CID 63486504
2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 107367150
3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
CID 106511326
N'-benzyl-N'-(trimethylsilylmethyl)ethane-1,2-diamine
CID 122164959
N-benzyl-2-[[(2R)-2-cyanopropyl]-ethylamino]-N-methylacetamide
CID 52747596

Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile?
The IUPAC name of 3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile (CID 106511629) is 3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile is CC(C#N)CN(CCN)Cc1ccccc1.
What is the InChIKey of 3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile?
The InChIKey is UHLBAEKANQBDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-12(9-15)10-16(8-7-14)11-13-5-3-2-4-6-13/h2-6,12H,7-8,10-11,14H2,1H3.
What are the key properties of 3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile?
3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile has a molecular weight of 217.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 106511629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).