2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol

C18H21N3O2 — CID 889926

IUPAC2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCOc1cccc(CNc2nc3ccccc3n2C(C)C)c1O
InChIInChI=1S/C18H21N3O2/c1-12(2)21-15-9-5-4-8-14(15)20-18(21)19-11-13-7-6-10-16(23-3)17(13)22/h4-10,12,22H,11H2,1-3H3,(H,19,20)
InChIKeyCFXRYLUCMISZTF-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.94
Rot. Bonds5

About 2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol

2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 889926) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID889926
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCOc1cccc(CNc2nc3ccccc3n2C(C)C)c1O
InChIInChI=1S/C18H21N3O2/c1-12(2)21-15-9-5-4-8-14(15)20-18(21)19-11-13-7-6-10-16(23-3)17(13)22/h4-10,12,22H,11H2,1-3H3,(H,19,20)
InChIKeyCFXRYLUCMISZTF-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol (CID 889926) is 2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol is COc1cccc(CNc2nc3ccccc3n2C(C)C)c1O.
What is the InChIKey of 2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is CFXRYLUCMISZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12(2)21-15-9-5-4-8-14(15)20-18(21)19-11-13-7-6-10-16(23-3)17(13)22/h4-10,12,22H,11H2,1-3H3,(H,19,20).
What are the key properties of 2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
2-methoxy-6-[[(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 2-methoxy-6-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 889926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).