2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol

C16H16ClN3O — CID 136872091

IUPAC2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol
SMILESCC(C)n1c(-c2ccc(O)c(N)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3O/c1-9(2)20-14-5-4-11(17)8-13(14)19-16(20)10-3-6-15(21)12(18)7-10/h3-9,21H,18H2,1-2H3
InChIKeyMVMQWCBPFLFOHC-UHFFFAOYSA-N
MW301.78 g/mol
LogP4.23
Rot. Bonds2

About 2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol

2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol (PubChem CID 136872091) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol.

Molecular Properties

Compound Name2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol
PubChem CID136872091
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol
SMILESCC(C)n1c(-c2ccc(O)c(N)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3O/c1-9(2)20-14-5-4-11(17)8-13(14)19-16(20)10-3-6-15(21)12(18)7-10/h3-9,21H,18H2,1-2H3
InChIKeyMVMQWCBPFLFOHC-UHFFFAOYSA-N
XLogP4.23
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)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-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol?
The IUPAC name of 2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol (CID 136872091) is 2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol.
What is the SMILES notation for 2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol?
The canonical SMILES for 2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol is CC(C)n1c(-c2ccc(O)c(N)c2)nc2cc(Cl)ccc21.
What is the InChIKey of 2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol?
The InChIKey is MVMQWCBPFLFOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-9(2)20-14-5-4-11(17)8-13(14)19-16(20)10-3-6-15(21)12(18)7-10/h3-9,21H,18H2,1-2H3.
What are the key properties of 2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol?
2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol has a molecular weight of 301.78 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol is sourced from PubChem (CID 136872091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).