5-amino-2-[cyclopropyl(propyl)amino]benzonitrile

C13H17N3 — CID 61295595

IUPAC5-amino-2-[cyclopropyl(propyl)amino]benzonitrile
SMILESCCCN(c1ccc(N)cc1C#N)C1CC1
InChIInChI=1S/C13H17N3/c1-2-7-16(12-4-5-12)13-6-3-11(15)8-10(13)9-14/h3,6,8,12H,2,4-5,7,15H2,1H3
InChIKeyJDDFNJWXPDWFDD-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.52
Rot. Bonds4

About 5-amino-2-[cyclopropyl(propyl)amino]benzonitrile

5-amino-2-[cyclopropyl(propyl)amino]benzonitrile (PubChem CID 61295595) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-amino-2-[cyclopropyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[cyclopropyl(propyl)amino]benzonitrile
PubChem CID61295595
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name5-amino-2-[cyclopropyl(propyl)amino]benzonitrile
SMILESCCCN(c1ccc(N)cc1C#N)C1CC1
InChIInChI=1S/C13H17N3/c1-2-7-16(12-4-5-12)13-6-3-11(15)8-10(13)9-14/h3,6,8,12H,2,4-5,7,15H2,1H3
InChIKeyJDDFNJWXPDWFDD-UHFFFAOYSA-N
XLogP2.52
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl(propyl)amino]-5-methylbenzonitrile
CID 107927022
5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
CID 62494076
5-amino-2-[ethyl(methyl)amino]benzonitrile
CID 61298190
2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile
CID 114063553
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
CID 114890575
1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine
CID 61440854
5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile
CID 62862519
3-amino-2-[cyclopropyl(propyl)amino]pyridine-4-carbonitrile
CID 82816961
2-[cyclopropyl(propyl)amino]pyridine-3-carbonitrile
CID 43270562
5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile
CID 61283805
4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile
CID 107280813
ethyl 2-(2-cyano-N-cyclopropyl-4-methylanilino)acetate
CID 107927296

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[cyclopropyl(propyl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[cyclopropyl(propyl)amino]benzonitrile (CID 61295595) is 5-amino-2-[cyclopropyl(propyl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[cyclopropyl(propyl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[cyclopropyl(propyl)amino]benzonitrile is CCCN(c1ccc(N)cc1C#N)C1CC1.
What is the InChIKey of 5-amino-2-[cyclopropyl(propyl)amino]benzonitrile?
The InChIKey is JDDFNJWXPDWFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-7-16(12-4-5-12)13-6-3-11(15)8-10(13)9-14/h3,6,8,12H,2,4-5,7,15H2,1H3.
What are the key properties of 5-amino-2-[cyclopropyl(propyl)amino]benzonitrile?
5-amino-2-[cyclopropyl(propyl)amino]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[cyclopropyl(propyl)amino]benzonitrile is sourced from PubChem (CID 61295595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).