5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol

C18H21N3O2 — CID 889581

IUPAC5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCOc1ccc(CNc2nc3ccccc3n2C(C)C)c(O)c1
InChIInChI=1S/C18H21N3O2/c1-12(2)21-16-7-5-4-6-15(16)20-18(21)19-11-13-8-9-14(23-3)10-17(13)22/h4-10,12,22H,11H2,1-3H3,(H,19,20)
InChIKeyXOUHJHUJCXTFNO-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.94
Rot. Bonds5

About 5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol

5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 889581) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID889581
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCOc1ccc(CNc2nc3ccccc3n2C(C)C)c(O)c1
InChIInChI=1S/C18H21N3O2/c1-12(2)21-16-7-5-4-6-15(16)20-18(21)19-11-13-8-9-14(23-3)10-17(13)22/h4-10,12,22H,11H2,1-3H3,(H,19,20)
InChIKeyXOUHJHUJCXTFNO-UHFFFAOYSA-N
XLogP3.94
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol with MolForge

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

Launch Full Analysis

Related Compounds

Metodesnitazene
CID 26412
4-methyl-2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715143
Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl-
CID 3074967
N-(2-methoxybenzyl)-1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-amine
CID 662454
2-Methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
CID 715201
[1-[(2-Methoxyphenyl)methyl]benzimidazol-2-yl]methanol
CID 755585
1-Ethyl-2-(4-methoxy-benzyl)-1H-benzoimidazole
CID 962281
N-(4-ethoxybenzyl)-1-methyl-1H-benzimidazol-2-amine
CID 1090103
2-[[(1-Prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 890291
4-Methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
CID 930436
1-((2-Methoxyphenyl)methyl)-2-methyl-1H-benzimidazole
CID 940002
(1-Ethyl-1H-benzoimidazol-2-yl)-(4-methoxy-benzyl)-amine
CID 1087008

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol (CID 889581) is 5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol is COc1ccc(CNc2nc3ccccc3n2C(C)C)c(O)c1.
What is the InChIKey of 5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is XOUHJHUJCXTFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12(2)21-16-7-5-4-6-15(16)20-18(21)19-11-13-8-9-14(23-3)10-17(13)22/h4-10,12,22H,11H2,1-3H3,(H,19,20).
What are the key properties of 5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 311.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 889581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).