3-[methyl-[3-(propylamino)propyl]amino]benzonitrile

C14H21N3 — CID 62982409

IUPAC3-[methyl-[3-(propylamino)propyl]amino]benzonitrile
SMILESCCCNCCCN(C)c1cccc(C#N)c1
InChIInChI=1S/C14H21N3/c1-3-8-16-9-5-10-17(2)14-7-4-6-13(11-14)12-15/h4,6-7,11,16H,3,5,8-10H2,1-2H3
InChIKeyVZEMKCRJXIEXSH-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.38
Rot. Bonds7

About 3-[methyl-[3-(propylamino)propyl]amino]benzonitrile

3-[methyl-[3-(propylamino)propyl]amino]benzonitrile (PubChem CID 62982409) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[methyl-[3-(propylamino)propyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl-[3-(propylamino)propyl]amino]benzonitrile
PubChem CID62982409
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[methyl-[3-(propylamino)propyl]amino]benzonitrile
SMILESCCCNCCCN(C)c1cccc(C#N)c1
InChIInChI=1S/C14H21N3/c1-3-8-16-9-5-10-17(2)14-7-4-6-13(11-14)12-15/h4,6-7,11,16H,3,5,8-10H2,1-2H3
InChIKeyVZEMKCRJXIEXSH-UHFFFAOYSA-N
XLogP2.38
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.38
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-ethylsulfonylpropyl(methyl)amino]benzonitrile
CID 65092958
3-[methyl(4-phenylbutyl)amino]benzonitrile
CID 114333608
3-[3-(2-methoxyethoxy)propyl-methylamino]benzonitrile
CID 103409785
4-[butyl(methyl)amino]-N-(3-cyanophenyl)-N-methylbenzamide
CID 52822955
3-cyano-N-[3-(N-methylanilino)propyl]benzamide
CID 24708607
3-[methyl-[[6-(propylamino)-3-pyridinyl]methyl]amino]benzonitrile
CID 62983329
3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile
CID 62982980
3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile
CID 65161053
3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
CID 63511053
3-[2-(bromomethyl)pentyl-methylamino]benzonitrile
CID 65013046
N',N'-dimethyl-N-[3-(N-methylanilino)propyl]propane-1,3-diamine
CID 114525044

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(propylamino)propyl]amino]benzonitrile?
The IUPAC name of 3-[methyl-[3-(propylamino)propyl]amino]benzonitrile (CID 62982409) is 3-[methyl-[3-(propylamino)propyl]amino]benzonitrile.
What is the SMILES notation for 3-[methyl-[3-(propylamino)propyl]amino]benzonitrile?
The canonical SMILES for 3-[methyl-[3-(propylamino)propyl]amino]benzonitrile is CCCNCCCN(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[methyl-[3-(propylamino)propyl]amino]benzonitrile?
The InChIKey is VZEMKCRJXIEXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-3-8-16-9-5-10-17(2)14-7-4-6-13(11-14)12-15/h4,6-7,11,16H,3,5,8-10H2,1-2H3.
What are the key properties of 3-[methyl-[3-(propylamino)propyl]amino]benzonitrile?
3-[methyl-[3-(propylamino)propyl]amino]benzonitrile has a molecular weight of 231.34 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(propylamino)propyl]amino]benzonitrile is sourced from PubChem (CID 62982409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).