3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile

C16H17N3 — CID 62589022

IUPAC3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile
SMILESCc1ccc(N)cc1N(CCC#N)c1ccccc1
InChIInChI=1S/C16H17N3/c1-13-8-9-14(18)12-16(13)19(11-5-10-17)15-6-3-2-4-7-15/h2-4,6-9,12H,5,11,18H2,1H3
InChIKeyGQDYRENNFUVQDF-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.63
Rot. Bonds4

About 3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile

3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile (PubChem CID 62589022) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile
PubChem CID62589022
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile
SMILESCc1ccc(N)cc1N(CCC#N)c1ccccc1
InChIInChI=1S/C16H17N3/c1-13-8-9-14(18)12-16(13)19(11-5-10-17)15-6-3-2-4-7-15/h2-4,6-9,12H,5,11,18H2,1H3
InChIKeyGQDYRENNFUVQDF-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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Related Compounds

3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile
CID 112646897
3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile
CID 115994820
4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile
CID 43656974
3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile
CID 104506211
3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 114846328
3-(N-(3-aminopyrazin-2-yl)anilino)propanenitrile
CID 102985244
3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile
CID 62910033
3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile
CID 80628426
3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile
CID 28946405
3-N-benzyl-3-N-ethyl-4-methylbenzene-1,3-diamine
CID 62589958
4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile
CID 107933298
3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid
CID 81146902

Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile?
The IUPAC name of 3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile (CID 62589022) is 3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile is Cc1ccc(N)cc1N(CCC#N)c1ccccc1.
What is the InChIKey of 3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile?
The InChIKey is GQDYRENNFUVQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-13-8-9-14(18)12-16(13)19(11-5-10-17)15-6-3-2-4-7-15/h2-4,6-9,12H,5,11,18H2,1H3.
What are the key properties of 3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile?
3-(N-(5-amino-2-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-(5-amino-2-methylphenyl)anilino)propanenitrile is sourced from PubChem (CID 62589022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).