2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol

C22H21N3O — CID 563543

IUPAC2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol
SMILESCc1nc2cc(NCc3ccccc3O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H21N3O/c1-16-24-20-13-19(23-14-18-9-5-6-10-22(18)26)11-12-21(20)25(16)15-17-7-3-2-4-8-17/h2-13,23,26H,14-15H2,1H3
InChIKeyDNRQRIUQDVKUPF-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.71
Rot. Bonds5

About 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol

2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol (PubChem CID 563543) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol
PubChem CID563543
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol
SMILESCc1nc2cc(NCc3ccccc3O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H21N3O/c1-16-24-20-13-19(23-14-18-9-5-6-10-22(18)26)11-12-21(20)25(16)15-17-7-3-2-4-8-17/h2-13,23,26H,14-15H2,1H3
InChIKeyDNRQRIUQDVKUPF-UHFFFAOYSA-N
XLogP4.71
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.71
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 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol (CID 563543) is 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol is Cc1nc2cc(NCc3ccccc3O)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol?
The InChIKey is DNRQRIUQDVKUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-16-24-20-13-19(23-14-18-9-5-6-10-22(18)26)11-12-21(20)25(16)15-17-7-3-2-4-8-17/h2-13,23,26H,14-15H2,1H3.
What are the key properties of 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol?
2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol has a molecular weight of 343.43 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]phenol is sourced from PubChem (CID 563543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).