2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile

C16H17N3 — CID 102623816

IUPAC2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
SMILESCc1cc(C)cc(Nc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C16H17N3/c1-11-7-12(2)9-15(8-11)19-14-3-4-16(18)13(10-14)5-6-17/h3-4,7-10,19H,5,18H2,1-2H3
InChIKeyZBABJJSCSJKDGF-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.70
Rot. Bonds3

About 2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile

2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile (PubChem CID 102623816) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
PubChem CID102623816
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
SMILESCc1cc(C)cc(Nc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C16H17N3/c1-11-7-12(2)9-15(8-11)19-14-3-4-16(18)13(10-14)5-6-17/h3-4,7-10,19H,5,18H2,1-2H3
InChIKeyZBABJJSCSJKDGF-UHFFFAOYSA-N
XLogP3.70
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile
CID 102623764
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile
CID 102624589
2-[2-amino-5-(3-chloroanilino)phenyl]acetonitrile
CID 102623806
2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
CID 102623761
2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile
CID 102624038
2-[2-amino-5-(2-chloroanilino)phenyl]acetonitrile
CID 102623812
2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile
CID 102624822
2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
CID 114985453
2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile
CID 102624696
2-[2-amino-5-[(2,2-dimethylcyclopropyl)amino]phenyl]acetonitrile
CID 102624187
2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile
CID 106348212

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile (CID 102623816) is 2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile is Cc1cc(C)cc(Nc2ccc(N)c(CC#N)c2)c1.
What is the InChIKey of 2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile?
The InChIKey is ZBABJJSCSJKDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-11-7-12(2)9-15(8-11)19-14-3-4-16(18)13(10-14)5-6-17/h3-4,7-10,19H,5,18H2,1-2H3.
What are the key properties of 2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile?
2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile is sourced from PubChem (CID 102623816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).