2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol

C18H22N2O — CID 106953979

IUPAC2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol
SMILESCc1cc(NC2CCNCc3ccccc32)c(C)cc1O
InChIInChI=1S/C18H22N2O/c1-12-10-18(21)13(2)9-17(12)20-16-7-8-19-11-14-5-3-4-6-15(14)16/h3-6,9-10,16,19-21H,7-8,11H2,1-2H3
InChIKeySCFOBYCODIQPIV-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.66
Rot. Bonds2

About 2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol

2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol (PubChem CID 106953979) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol.

Molecular Properties

Compound Name2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol
PubChem CID106953979
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol
SMILESCc1cc(NC2CCNCc3ccccc32)c(C)cc1O
InChIInChI=1S/C18H22N2O/c1-12-10-18(21)13(2)9-17(12)20-16-7-8-19-11-14-5-3-4-6-15(14)16/h3-6,9-10,16,19-21H,7-8,11H2,1-2H3
InChIKeySCFOBYCODIQPIV-UHFFFAOYSA-N
XLogP3.66
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol 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 2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol?
The IUPAC name of 2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol (CID 106953979) is 2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol.
What is the SMILES notation for 2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol?
The canonical SMILES for 2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol is Cc1cc(NC2CCNCc3ccccc32)c(C)cc1O.
What is the InChIKey of 2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol?
The InChIKey is SCFOBYCODIQPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-12-10-18(21)13(2)9-17(12)20-16-7-8-19-11-14-5-3-4-6-15(14)16/h3-6,9-10,16,19-21H,7-8,11H2,1-2H3.
What are the key properties of 2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol?
2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol has a molecular weight of 282.39 g/mol, XLogP of 3.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)phenol is sourced from PubChem (CID 106953979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).