2-amino-5-(3-phenylpropylamino)benzonitrile

C16H17N3 — CID 115499167

IUPAC2-amino-5-(3-phenylpropylamino)benzonitrile
SMILESN#Cc1cc(NCCCc2ccccc2)ccc1N
InChIInChI=1S/C16H17N3/c17-12-14-11-15(8-9-16(14)18)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19H,4,7,10,18H2
InChIKeyRJKPFASTBCBPJQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.19
Rot. Bonds5

About 2-amino-5-(3-phenylpropylamino)benzonitrile

2-amino-5-(3-phenylpropylamino)benzonitrile (PubChem CID 115499167) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-amino-5-(3-phenylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(3-phenylpropylamino)benzonitrile
PubChem CID115499167
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-amino-5-(3-phenylpropylamino)benzonitrile
SMILESN#Cc1cc(NCCCc2ccccc2)ccc1N
InChIInChI=1S/C16H17N3/c17-12-14-11-15(8-9-16(14)18)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19H,4,7,10,18H2
InChIKeyRJKPFASTBCBPJQ-UHFFFAOYSA-N
XLogP3.19
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.19
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-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
2-chloro-5-(2-phenylethylamino)benzonitrile
CID 43425627
2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831
2-amino-5-(4-methylpentylamino)benzonitrile
CID 115499455
5-(4-amino-3-cyanoanilino)pentanamide
CID 106234240
2-amino-5-(4-hydroxypentylamino)benzonitrile
CID 106119857
2-(3-phenylpropylamino)benzonitrile
CID 28580856
2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile
CID 114139297
2-methyl-4-(2-phenylethylamino)benzonitrile
CID 81273543
2-amino-5-(2-cyclopropylethylamino)benzonitrile
CID 115499584

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-phenylpropylamino)benzonitrile?
The IUPAC name of 2-amino-5-(3-phenylpropylamino)benzonitrile (CID 115499167) is 2-amino-5-(3-phenylpropylamino)benzonitrile.
What is the SMILES notation for 2-amino-5-(3-phenylpropylamino)benzonitrile?
The canonical SMILES for 2-amino-5-(3-phenylpropylamino)benzonitrile is N#Cc1cc(NCCCc2ccccc2)ccc1N.
What is the InChIKey of 2-amino-5-(3-phenylpropylamino)benzonitrile?
The InChIKey is RJKPFASTBCBPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c17-12-14-11-15(8-9-16(14)18)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19H,4,7,10,18H2.
What are the key properties of 2-amino-5-(3-phenylpropylamino)benzonitrile?
2-amino-5-(3-phenylpropylamino)benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-phenylpropylamino)benzonitrile is sourced from PubChem (CID 115499167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).