2-amino-5-(4-methylpentylamino)benzonitrile

C13H19N3 — CID 115499455

IUPAC2-amino-5-(4-methylpentylamino)benzonitrile
SMILESCC(C)CCCNc1ccc(N)c(C#N)c1
InChIInChI=1S/C13H19N3/c1-10(2)4-3-7-16-12-5-6-13(15)11(8-12)9-14/h5-6,8,10,16H,3-4,7,15H2,1-2H3
InChIKeyNMMKOADJHGIKHT-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.99
Rot. Bonds5

About 2-amino-5-(4-methylpentylamino)benzonitrile

2-amino-5-(4-methylpentylamino)benzonitrile (PubChem CID 115499455) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2-amino-5-(4-methylpentylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(4-methylpentylamino)benzonitrile
PubChem CID115499455
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2-amino-5-(4-methylpentylamino)benzonitrile
SMILESCC(C)CCCNc1ccc(N)c(C#N)c1
InChIInChI=1S/C13H19N3/c1-10(2)4-3-7-16-12-5-6-13(15)11(8-12)9-14/h5-6,8,10,16H,3-4,7,15H2,1-2H3
InChIKeyNMMKOADJHGIKHT-UHFFFAOYSA-N
XLogP2.99
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-hydroxypentylamino)benzonitrile
CID 106119857
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956
2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile
CID 114139297
2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
2-amino-5-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 115498963
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831
2-amino-5-[(3-methyl-2-propan-2-ylbutyl)amino]benzonitrile
CID 102903604
2-amino-5-[1-(dimethylamino)propan-2-ylamino]benzonitrile
CID 82944887
5-(4-amino-3-cyanoanilino)pentanamide
CID 106234240
2-amino-5-(3-phenylpropylamino)benzonitrile
CID 115499167

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-methylpentylamino)benzonitrile?
The IUPAC name of 2-amino-5-(4-methylpentylamino)benzonitrile (CID 115499455) is 2-amino-5-(4-methylpentylamino)benzonitrile.
What is the SMILES notation for 2-amino-5-(4-methylpentylamino)benzonitrile?
The canonical SMILES for 2-amino-5-(4-methylpentylamino)benzonitrile is CC(C)CCCNc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-(4-methylpentylamino)benzonitrile?
The InChIKey is NMMKOADJHGIKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-10(2)4-3-7-16-12-5-6-13(15)11(8-12)9-14/h5-6,8,10,16H,3-4,7,15H2,1-2H3.
What are the key properties of 2-amino-5-(4-methylpentylamino)benzonitrile?
2-amino-5-(4-methylpentylamino)benzonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-methylpentylamino)benzonitrile is sourced from PubChem (CID 115499455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).