2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile

C15H14N2O2 — CID 107803407

IUPAC2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2ccc(O)c(O)c2)c1C#N
InChIInChI=1S/C15H14N2O2/c1-10-3-2-4-13(12(10)8-16)17-9-11-5-6-14(18)15(19)7-11/h2-7,17-19H,9H2,1H3
InChIKeyHCPLSIFCZDSPPD-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.89
Rot. Bonds3

About 2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile

2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile (PubChem CID 107803407) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
PubChem CID107803407
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2ccc(O)c(O)c2)c1C#N
InChIInChI=1S/C15H14N2O2/c1-10-3-2-4-13(12(10)8-16)17-9-11-5-6-14(18)15(19)7-11/h2-7,17-19H,9H2,1H3
InChIKeyHCPLSIFCZDSPPD-UHFFFAOYSA-N
XLogP2.89
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107804618
2-[(4-fluoro-3-methylphenyl)methylamino]-6-methylbenzonitrile
CID 107803347
2-[(3-chlorophenyl)methylamino]-6-methylbenzonitrile
CID 107803129
2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
CID 107880704
2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
CID 107802943
2-[[3-(methoxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107803576
2-[(2,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107802963
2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile
CID 114002990
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803630
4-[(2-iodoanilino)methyl]benzene-1,2-diol
CID 28978220

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile (CID 107803407) is 2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile is Cc1cccc(NCc2ccc(O)c(O)c2)c1C#N.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile?
The InChIKey is HCPLSIFCZDSPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-10-3-2-4-13(12(10)8-16)17-9-11-5-6-14(18)15(19)7-11/h2-7,17-19H,9H2,1H3.
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile?
2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile has a molecular weight of 254.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile is sourced from PubChem (CID 107803407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).