2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile

C15H15N3O — CID 107110143

IUPAC2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCc1cc(N)ccc1O
InChIInChI=1S/C15H15N3O/c1-10-3-2-4-11(8-16)15(10)18-9-12-7-13(17)5-6-14(12)19/h2-7,18-19H,9,17H2,1H3
InChIKeyJDBMJXJZLPVLQU-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.77
Rot. Bonds3

About 2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile

2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile (PubChem CID 107110143) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile
PubChem CID107110143
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCc1cc(N)ccc1O
InChIInChI=1S/C15H15N3O/c1-10-3-2-4-11(8-16)15(10)18-9-12-7-13(17)5-6-14(12)19/h2-7,18-19H,9,17H2,1H3
InChIKeyJDBMJXJZLPVLQU-UHFFFAOYSA-N
XLogP2.77
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile
CID 114887473
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 107106233
3-[(5-amino-2-hydroxyphenyl)methylamino]pyridazine-4-carbonitrile
CID 80516234
2-[(2,6-dimethylanilino)methyl]phenol
CID 4863460
4-amino-2-[(3,4-dimethylanilino)methyl]phenol
CID 18533660
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
2-(5-amino-2-chloroanilino)-3-methylbenzonitrile
CID 107111345
N-[(5-amino-2-hydroxyphenyl)methyl]-2-hydroxy-3-methylbenzamide
CID 43548627
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840
2-(2-cyano-6-methylanilino)ethylurea
CID 107107166
3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 107106759

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile?
The IUPAC name of 2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile (CID 107110143) is 2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NCc1cc(N)ccc1O.
What is the InChIKey of 2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile?
The InChIKey is JDBMJXJZLPVLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-10-3-2-4-11(8-16)15(10)18-9-12-7-13(17)5-6-14(12)19/h2-7,18-19H,9,17H2,1H3.
What are the key properties of 2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile?
2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile has a molecular weight of 253.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 107110143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).