2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile

C14H22N4 — CID 114139297

IUPAC2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile
SMILESCC(C)N(C)CCCNc1ccc(N)c(C#N)c1
InChIInChI=1S/C14H22N4/c1-11(2)18(3)8-4-7-17-13-5-6-14(16)12(9-13)10-15/h5-6,9,11,17H,4,7-8,16H2,1-3H3
InChIKeyMTKAFLGRRYPOOY-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.28
Rot. Bonds6

About 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile

2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile (PubChem CID 114139297) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile
PubChem CID114139297
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile
SMILESCC(C)N(C)CCCNc1ccc(N)c(C#N)c1
InChIInChI=1S/C14H22N4/c1-11(2)18(3)8-4-7-17-13-5-6-14(16)12(9-13)10-15/h5-6,9,11,17H,4,7-8,16H2,1-3H3
InChIKeyMTKAFLGRRYPOOY-UHFFFAOYSA-N
XLogP2.28
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 115498963
2-amino-5-(4-methylpentylamino)benzonitrile
CID 115499455
2-methoxy-4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036754
2-amino-5-(4-hydroxypentylamino)benzonitrile
CID 106119857
4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036365
2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831
2-amino-5-[1-(dimethylamino)propan-2-ylamino]benzonitrile
CID 82944887
methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate
CID 106039570
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile
CID 114001772
2-amino-5-[(3-methyl-2-propan-2-ylbutyl)amino]benzonitrile
CID 102903604

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile?
The IUPAC name of 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile (CID 114139297) is 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile.
What is the SMILES notation for 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile?
The canonical SMILES for 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile is CC(C)N(C)CCCNc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile?
The InChIKey is MTKAFLGRRYPOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-11(2)18(3)8-4-7-17-13-5-6-14(16)12(9-13)10-15/h5-6,9,11,17H,4,7-8,16H2,1-3H3.
What are the key properties of 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile?
2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile has a molecular weight of 246.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile is sourced from PubChem (CID 114139297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).