3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile

C16H25N3 — CID 43175206

IUPAC3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile
SMILESCCC(CC#N)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C16H25N3/c1-3-16(10-11-17)18-12-7-13-19(2)14-15-8-5-4-6-9-15/h4-6,8-9,16,18H,3,7,10,12-14H2,1-2H3
InChIKeyPAEGPKUTEZYGJG-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.79
Rot. Bonds9

About 3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile

3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile (PubChem CID 43175206) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile.

Molecular Properties

Compound Name3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile
PubChem CID43175206
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile
SMILESCCC(CC#N)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C16H25N3/c1-3-16(10-11-17)18-12-7-13-19(2)14-15-8-5-4-6-9-15/h4-6,8-9,16,18H,3,7,10,12-14H2,1-2H3
InChIKeyPAEGPKUTEZYGJG-UHFFFAOYSA-N
XLogP2.79
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.79
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

3-[3-(dimethylamino)propylamino]pentanenitrile
CID 43368688
1-N-benzyl-4-N-ethyl-1-N-methylhexane-1,4-diamine
CID 106799242
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989
N'-benzyl-N-hexan-2-yl-N'-methylpropane-1,3-diamine
CID 43760711
2-[3-[benzyl(methyl)amino]propylamino]-N-methylpropanamide
CID 43089029
N-[3-[benzyl(methyl)amino]propyl]-2-cyano-2-phenylacetamide
CID 113230171
N'-benzyl-N-(1-cyclopropylpropan-2-yl)-N'-methylpropane-1,3-diamine
CID 115707813
N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine
CID 28577551
1-N-benzyl-2-N-ethyl-1-N-methylbutane-1,2-diamine
CID 62038846
N-benzyl-N-methyl-N',N'-dipropylbutane-1,4-diamine
CID 141125975
3-(1-phenylbutan-2-ylamino)propanenitrile
CID 79007282
3-[[3-[benzyl(methyl)amino]propylamino]methyl]benzonitrile
CID 43824534

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile?
The IUPAC name of 3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile (CID 43175206) is 3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile.
What is the SMILES notation for 3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile?
The canonical SMILES for 3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile is CCC(CC#N)NCCCN(C)Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile?
The InChIKey is PAEGPKUTEZYGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-3-16(10-11-17)18-12-7-13-19(2)14-15-8-5-4-6-9-15/h4-6,8-9,16,18H,3,7,10,12-14H2,1-2H3.
What are the key properties of 3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile?
3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile has a molecular weight of 259.40 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(methyl)amino]propylamino]pentanenitrile is sourced from PubChem (CID 43175206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).