3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile

C16H17N3 — CID 112646897

IUPAC3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile
SMILESCc1cc(N)cc(N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C16H17N3/c1-13-10-14(18)12-16(11-13)19(9-5-8-17)15-6-3-2-4-7-15/h2-4,6-7,10-12H,5,9,18H2,1H3
InChIKeyJYRAUMZUKRHOPE-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.63
Rot. Bonds4

About 3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile

3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile (PubChem CID 112646897) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile
PubChem CID112646897
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile
SMILESCc1cc(N)cc(N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C16H17N3/c1-13-10-14(18)12-16(11-13)19(9-5-8-17)15-6-3-2-4-7-15/h2-4,6-7,10-12H,5,9,18H2,1H3
InChIKeyJYRAUMZUKRHOPE-UHFFFAOYSA-N
XLogP3.63
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile?
The IUPAC name of 3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile (CID 112646897) is 3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile is Cc1cc(N)cc(N(CCC#N)c2ccccc2)c1.
What is the InChIKey of 3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile?
The InChIKey is JYRAUMZUKRHOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-13-10-14(18)12-16(11-13)19(9-5-8-17)15-6-3-2-4-7-15/h2-4,6-7,10-12H,5,9,18H2,1H3.
What are the key properties of 3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile?
3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile has a molecular weight of 251.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile is sourced from PubChem (CID 112646897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).