2-amino-5-(2-aminoethylamino)benzonitrile

C9H12N4 — CID 115499405

IUPAC2-amino-5-(2-aminoethylamino)benzonitrile
SMILESN#Cc1cc(NCCN)ccc1N
InChIInChI=1S/C9H12N4/c10-3-4-13-8-1-2-9(12)7(5-8)6-11/h1-2,5,13H,3-4,10,12H2
InChIKeyXARHVMMSHSULRP-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.51
Rot. Bonds3

About 2-amino-5-(2-aminoethylamino)benzonitrile

2-amino-5-(2-aminoethylamino)benzonitrile (PubChem CID 115499405) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-amino-5-(2-aminoethylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(2-aminoethylamino)benzonitrile
PubChem CID115499405
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name2-amino-5-(2-aminoethylamino)benzonitrile
SMILESN#Cc1cc(NCCN)ccc1N
InChIInChI=1S/C9H12N4/c10-3-4-13-8-1-2-9(12)7(5-8)6-11/h1-2,5,13H,3-4,10,12H2
InChIKeyXARHVMMSHSULRP-UHFFFAOYSA-N
XLogP0.51
TPSA87.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831
2-amino-5-(2-cyclopropylethylamino)benzonitrile
CID 115499584
2-(4-amino-3-cyanoanilino)ethylurea
CID 83115999
2-amino-5-(4-methylpentylamino)benzonitrile
CID 115499455
2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
2-amino-5-(3-phenylpropylamino)benzonitrile
CID 115499167
5-(4-amino-3-cyanoanilino)pentanamide
CID 106234240
2-amino-5-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 115498963
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956
2-amino-5-(4-hydroxypentylamino)benzonitrile
CID 106119857
2-amino-5-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106290007
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-(2-aminoethylamino)benzonitrile?
The IUPAC name of 2-amino-5-(2-aminoethylamino)benzonitrile (CID 115499405) is 2-amino-5-(2-aminoethylamino)benzonitrile.
What is the SMILES notation for 2-amino-5-(2-aminoethylamino)benzonitrile?
The canonical SMILES for 2-amino-5-(2-aminoethylamino)benzonitrile is N#Cc1cc(NCCN)ccc1N.
What is the InChIKey of 2-amino-5-(2-aminoethylamino)benzonitrile?
The InChIKey is XARHVMMSHSULRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c10-3-4-13-8-1-2-9(12)7(5-8)6-11/h1-2,5,13H,3-4,10,12H2.
What are the key properties of 2-amino-5-(2-aminoethylamino)benzonitrile?
2-amino-5-(2-aminoethylamino)benzonitrile has a molecular weight of 176.22 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-aminoethylamino)benzonitrile is sourced from PubChem (CID 115499405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).