5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile

C17H27N3 — CID 107367959

IUPAC5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN(CCCN)Cc1ccccc1
InChIInChI=1S/C17H27N3/c1-17(2,15-19)10-6-12-20(13-7-11-18)14-16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-14,18H2,1-2H3
InChIKeyDKUJNBHXUYQDHC-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.17
Rot. Bonds9

About 5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile

5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile (PubChem CID 107367959) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile
PubChem CID107367959
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN(CCCN)Cc1ccccc1
InChIInChI=1S/C17H27N3/c1-17(2,15-19)10-6-12-20(13-7-11-18)14-16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-14,18H2,1-2H3
InChIKeyDKUJNBHXUYQDHC-UHFFFAOYSA-N
XLogP3.17
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-benzyl-N'-(3-fluoropropyl)propane-1,3-diamine
CID 107367851
N'-benzyl-N'-(2-methylidenebutyl)propane-1,3-diamine
CID 107367618
N'-benzyl-N'-but-3-enylpropane-1,3-diamine
CID 107367467
N'-benzyl-N'-but-3-ynylpropane-1,3-diamine
CID 107367143
N'-benzyl-N'-ethyl-3,3-dimethylhexane-1,6-diamine
CID 65295960
2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 107367150
N'-benzyl-N'-(3-ethylsulfonylpropyl)propane-1,3-diamine
CID 107367797
N'-benzyl-N'-(2-ethoxyethyl)propane-1,3-diamine
CID 107367178
N'-benzyl-N'-[2-(trifluoromethoxy)ethyl]propane-1,3-diamine
CID 107367846
4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile
CID 23934196
5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 21181154
N'-benzyl-N'-hexadecylethane-1,2-diamine
CID 22067437

Frequently Asked Questions

What is the IUPAC name of 5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile (CID 107367959) is 5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCN(CCCN)Cc1ccccc1.
What is the InChIKey of 5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile?
The InChIKey is DKUJNBHXUYQDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-17(2,15-19)10-6-12-20(13-7-11-18)14-16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-14,18H2,1-2H3.
What are the key properties of 5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile?
5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile has a molecular weight of 273.42 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 107367959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).