3-[(2-aminoethylamino)methyl]benzonitrile

C10H13N3 — CID 60887559

IUPAC3-[(2-aminoethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCCN)c1
InChIInChI=1S/C10H13N3/c11-4-5-13-8-10-3-1-2-9(6-10)7-12/h1-3,6,13H,4-5,8,11H2
InChIKeyGAWGRQAOYFTHSV-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.61
Rot. Bonds4

About 3-[(2-aminoethylamino)methyl]benzonitrile

3-[(2-aminoethylamino)methyl]benzonitrile (PubChem CID 60887559) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-[(2-aminoethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-aminoethylamino)methyl]benzonitrile
PubChem CID60887559
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name3-[(2-aminoethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCCN)c1
InChIInChI=1S/C10H13N3/c11-4-5-13-8-10-3-1-2-9(6-10)7-12/h1-3,6,13H,4-5,8,11H2
InChIKeyGAWGRQAOYFTHSV-UHFFFAOYSA-N
XLogP0.61
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
CID 115491484
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile
CID 95770853
3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 60711205
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
CID 103992538
3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573
3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile
CID 28657390

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoethylamino)methyl]benzonitrile?
The IUPAC name of 3-[(2-aminoethylamino)methyl]benzonitrile (CID 60887559) is 3-[(2-aminoethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-aminoethylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(2-aminoethylamino)methyl]benzonitrile is N#Cc1cccc(CNCCN)c1.
What is the InChIKey of 3-[(2-aminoethylamino)methyl]benzonitrile?
The InChIKey is GAWGRQAOYFTHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c11-4-5-13-8-10-3-1-2-9(6-10)7-12/h1-3,6,13H,4-5,8,11H2.
What are the key properties of 3-[(2-aminoethylamino)methyl]benzonitrile?
3-[(2-aminoethylamino)methyl]benzonitrile has a molecular weight of 175.23 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoethylamino)methyl]benzonitrile is sourced from PubChem (CID 60887559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).