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

C16H17N3O2 — CID 715201

IUPAC2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCOc1cccc(CNc2nc3ccccc3n2C)c1O
InChIInChI=1S/C16H17N3O2/c1-19-13-8-4-3-7-12(13)18-16(19)17-10-11-6-5-9-14(21-2)15(11)20/h3-9,20H,10H2,1-2H3,(H,17,18)
InChIKeyWTTWIHLYQAPEJS-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.90
Rot. Bonds4

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

2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 715201) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID715201
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCOc1cccc(CNc2nc3ccccc3n2C)c1O
InChIInChI=1S/C16H17N3O2/c1-19-13-8-4-3-7-12(13)18-16(19)17-10-11-6-5-9-14(21-2)15(11)20/h3-9,20H,10H2,1-2H3,(H,17,18)
InChIKeyWTTWIHLYQAPEJS-UHFFFAOYSA-N
XLogP2.90
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.90
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-methylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol (CID 715201) is 2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol is COc1cccc(CNc2nc3ccccc3n2C)c1O.
What is the InChIKey of 2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is WTTWIHLYQAPEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-19-13-8-4-3-7-12(13)18-16(19)17-10-11-6-5-9-14(21-2)15(11)20/h3-9,20H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol?
2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 283.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 715201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).