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

C16H17N3O — CID 787406

IUPAC4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCc1ccc(O)c(CNc2nc3ccccc3n2C)c1
InChIInChI=1S/C16H17N3O/c1-11-7-8-15(20)12(9-11)10-17-16-18-13-5-3-4-6-14(13)19(16)2/h3-9,20H,10H2,1-2H3,(H,17,18)
InChIKeyASGKAEJPRPODHE-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.20
Rot. Bonds3

About 4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol

4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 787406) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID787406
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCc1ccc(O)c(CNc2nc3ccccc3n2C)c1
InChIInChI=1S/C16H17N3O/c1-11-7-8-15(20)12(9-11)10-17-16-18-13-5-3-4-6-14(13)19(16)2/h3-9,20H,10H2,1-2H3,(H,17,18)
InChIKeyASGKAEJPRPODHE-UHFFFAOYSA-N
XLogP3.20
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol (CID 787406) is 4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol is Cc1ccc(O)c(CNc2nc3ccccc3n2C)c1.
What is the InChIKey of 4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is ASGKAEJPRPODHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-7-8-15(20)12(9-11)10-17-16-18-13-5-3-4-6-14(13)19(16)2/h3-9,20H,10H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol?
4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 267.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 787406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).