4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile

C14H11ClN2O — CID 43681545

IUPAC4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1ccccc1O
InChIInChI=1S/C14H11ClN2O/c15-12-6-5-10(8-16)13(7-12)17-9-11-3-1-2-4-14(11)18/h1-7,17-18H,9H2
InChIKeySPFLGKBQIDAKLN-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.53
Rot. Bonds3

About 4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile

4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile (PubChem CID 43681545) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
PubChem CID43681545
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1ccccc1O
InChIInChI=1S/C14H11ClN2O/c15-12-6-5-10(8-16)13(7-12)17-9-11-3-1-2-4-14(11)18/h1-7,17-18H,9H2
InChIKeySPFLGKBQIDAKLN-UHFFFAOYSA-N
XLogP3.53
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
4-chloro-2-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43681566
4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile
CID 63326527
2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
CID 103252963
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
4-chloro-2-[(2-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780520
4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile
CID 43681633
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
CID 43681464
4-chloro-2-[(2-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 64920275
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile (CID 43681545) is 4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile is N#Cc1ccc(Cl)cc1NCc1ccccc1O.
What is the InChIKey of 4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile?
The InChIKey is SPFLGKBQIDAKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-12-6-5-10(8-16)13(7-12)17-9-11-3-1-2-4-14(11)18/h1-7,17-18H,9H2.
What are the key properties of 4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile?
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43681545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).