3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile

C17H20N4 — CID 61263859

IUPAC3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESCC(c1cccc(N)c1)N(CCC#N)Cc1cccnc1
InChIInChI=1S/C17H20N4/c1-14(16-6-2-7-17(19)11-16)21(10-4-8-18)13-15-5-3-9-20-12-15/h2-3,5-7,9,11-12,14H,4,10,13,19H2,1H3
InChIKeyAOMKFVVIDOZAHE-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.14
Rot. Bonds6

About 3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile

3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 61263859) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile
PubChem CID61263859
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESCC(c1cccc(N)c1)N(CCC#N)Cc1cccnc1
InChIInChI=1S/C17H20N4/c1-14(16-6-2-7-17(19)11-16)21(10-4-8-18)13-15-5-3-9-20-12-15/h2-3,5-7,9,11-12,14H,4,10,13,19H2,1H3
InChIKeyAOMKFVVIDOZAHE-UHFFFAOYSA-N
XLogP3.14
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705
4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 62213274
3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64995711
3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80754888
3-[3-phenylpropyl(pyridin-3-ylmethyl)amino]propanenitrile
CID 74229300
2-amino-N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43185872
3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43443738
3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43168952
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
3-[(4-amino-1-methylpyrazol-3-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 103077826
3-[(3-amino-5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61227873
3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile (CID 61263859) is 3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile is CC(c1cccc(N)c1)N(CCC#N)Cc1cccnc1.
What is the InChIKey of 3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The InChIKey is AOMKFVVIDOZAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-14(16-6-2-7-17(19)11-16)21(10-4-8-18)13-15-5-3-9-20-12-15/h2-3,5-7,9,11-12,14H,4,10,13,19H2,1H3.
What are the key properties of 3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile?
3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 280.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 61263859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).