2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride

C21H19ClN4O — CID 2952131

IUPAC2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride
SMILESCl.Oc1ccccc1Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C21H18N4O.ClH/c26-19-13-7-6-12-18(19)24-21-23-17-11-5-4-10-16(17)20(25-21)22-14-15-8-2-1-3-9-15;/h1-13,26H,14H2,(H2,22,23,24,25);1H
InChIKeyXCWBCGKRRGTTGY-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.11
Rot. Bonds5

About 2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride

2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride (PubChem CID 2952131) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride.

Molecular Properties

Compound Name2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride
PubChem CID2952131
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride
SMILESCl.Oc1ccccc1Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C21H18N4O.ClH/c26-19-13-7-6-12-18(19)24-21-23-17-11-5-4-10-16(17)20(25-21)22-14-15-8-2-1-3-9-15;/h1-13,26H,14H2,(H2,22,23,24,25);1H
InChIKeyXCWBCGKRRGTTGY-UHFFFAOYSA-N
XLogP5.11
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride?
The IUPAC name of 2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride (CID 2952131) is 2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride.
What is the SMILES notation for 2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride?
The canonical SMILES for 2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride is Cl.Oc1ccccc1Nc1nc(NCc2ccccc2)c2ccccc2n1.
What is the InChIKey of 2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride?
The InChIKey is XCWBCGKRRGTTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O.ClH/c26-19-13-7-6-12-18(19)24-21-23-17-11-5-4-10-16(17)20(25-21)22-14-15-8-2-1-3-9-15;/h1-13,26H,14H2,(H2,22,23,24,25);1H.
What are the key properties of 2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride?
2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride has a molecular weight of 378.86 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzylamino)quinazolin-2-yl]amino]phenol;hydrochloride is sourced from PubChem (CID 2952131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).