2-amino-5-(propan-2-ylamino)benzonitrile

C10H13N3 — CID 115498951

IUPAC2-amino-5-(propan-2-ylamino)benzonitrile
SMILESCC(C)Nc1ccc(N)c(C#N)c1
InChIInChI=1S/C10H13N3/c1-7(2)13-9-3-4-10(12)8(5-9)6-11/h3-5,7,13H,12H2,1-2H3
InChIKeyDNARXIUXLDCHKB-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.96
Rot. Bonds2

About 2-amino-5-(propan-2-ylamino)benzonitrile

2-amino-5-(propan-2-ylamino)benzonitrile (PubChem CID 115498951) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-amino-5-(propan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(propan-2-ylamino)benzonitrile
PubChem CID115498951
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name2-amino-5-(propan-2-ylamino)benzonitrile
SMILESCC(C)Nc1ccc(N)c(C#N)c1
InChIInChI=1S/C10H13N3/c1-7(2)13-9-3-4-10(12)8(5-9)6-11/h3-5,7,13H,12H2,1-2H3
InChIKeyDNARXIUXLDCHKB-UHFFFAOYSA-N
XLogP1.96
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[1-(dimethylamino)propan-2-ylamino]benzonitrile
CID 82944887
2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956
2-amino-5-[(3-methyl-2-propan-2-ylbutyl)amino]benzonitrile
CID 102903604
2-amino-5-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile
CID 114182305
2-amino-5-(4-methylpentylamino)benzonitrile
CID 115499455
2-amino-5-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 115498963
2-amino-5-(4-hydroxypentylamino)benzonitrile
CID 106119857
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
2-amino-5-[(1R)-1-(methylamino)ethyl]benzonitrile
CID 130835057
2-amino-5-(3-methylanilino)benzonitrile
CID 113323826
2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile
CID 114139297

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(propan-2-ylamino)benzonitrile?
The IUPAC name of 2-amino-5-(propan-2-ylamino)benzonitrile (CID 115498951) is 2-amino-5-(propan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-amino-5-(propan-2-ylamino)benzonitrile?
The canonical SMILES for 2-amino-5-(propan-2-ylamino)benzonitrile is CC(C)Nc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-(propan-2-ylamino)benzonitrile?
The InChIKey is DNARXIUXLDCHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-7(2)13-9-3-4-10(12)8(5-9)6-11/h3-5,7,13H,12H2,1-2H3.
What are the key properties of 2-amino-5-(propan-2-ylamino)benzonitrile?
2-amino-5-(propan-2-ylamino)benzonitrile has a molecular weight of 175.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(propan-2-ylamino)benzonitrile is sourced from PubChem (CID 115498951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).