5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile

C16H18N4 — CID 115490479

IUPAC5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile
SMILESCC(C)N(Cc1cccc(N)c1)c1ccc(C#N)nc1
InChIInChI=1S/C16H18N4/c1-12(2)20(11-13-4-3-5-14(18)8-13)16-7-6-15(9-17)19-10-16/h3-8,10,12H,11,18H2,1-2H3
InChIKeyGLBYDBJOSIIAJM-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.95
Rot. Bonds4

About 5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile

5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile (PubChem CID 115490479) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile
PubChem CID115490479
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile
SMILESCC(C)N(Cc1cccc(N)c1)c1ccc(C#N)nc1
InChIInChI=1S/C16H18N4/c1-12(2)20(11-13-4-3-5-14(18)8-13)16-7-6-15(9-17)19-10-16/h3-8,10,12H,11,18H2,1-2H3
InChIKeyGLBYDBJOSIIAJM-UHFFFAOYSA-N
XLogP2.95
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile?
The IUPAC name of 5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile (CID 115490479) is 5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile is CC(C)N(Cc1cccc(N)c1)c1ccc(C#N)nc1.
What is the InChIKey of 5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile?
The InChIKey is GLBYDBJOSIIAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-12(2)20(11-13-4-3-5-14(18)8-13)16-7-6-15(9-17)19-10-16/h3-8,10,12H,11,18H2,1-2H3.
What are the key properties of 5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile?
5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminophenyl)methyl-propan-2-ylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 115490479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).