2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol

C21H19N3O — CID 139929849

IUPAC2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol
SMILESOc1ccccc1C(NCc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C21H19N3O/c25-19-13-7-4-10-16(19)21(15-8-2-1-3-9-15)22-14-20-23-17-11-5-6-12-18(17)24-20/h1-13,21-22,25H,14H2,(H,23,24)
InChIKeyNKCWWZHRQOPKPM-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.15
Rot. Bonds5

About 2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol

2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol (PubChem CID 139929849) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol.

Molecular Properties

Compound Name2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol
PubChem CID139929849
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol
SMILESOc1ccccc1C(NCc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C21H19N3O/c25-19-13-7-4-10-16(19)21(15-8-2-1-3-9-15)22-14-20-23-17-11-5-6-12-18(17)24-20/h1-13,21-22,25H,14H2,(H,23,24)
InChIKeyNKCWWZHRQOPKPM-UHFFFAOYSA-N
XLogP4.15
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]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

N-(1H-benzimidazol-2-ylmethyl)propan-2-amine;dihydrochloride
CID 56773634
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236
2-N-(1H-benzimidazol-2-ylmethyl)propane-1,2-diamine
CID 103389827
N-(1H-benzimidazol-2-ylmethyl)-1,1-dicyclopropylmethanamine
CID 78991581
1-(1H-benzimidazol-2-yl)-N-methylmethanamine;dihydrochloride
CID 13169407
4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol
CID 78911241
2-[(4-chlorophenyl)-[2-[[(4-chlorophenyl)-phenylmethyl]amino]ethylamino]methyl]phenol
CID 146568394
N-(1H-benzimidazol-2-ylmethyl)-1-(2,4-dichlorophenyl)ethanamine
CID 78913569
N-(1H-benzimidazol-2-ylmethyl)-1-cyclopropylmethanamine
CID 43655401
N'-(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 15365342
N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxyphenyl)acetamide
CID 47008572
1H-benzimidazol-2-ylmethyl (2R)-2-hydroxy-2-phenylacetate
CID 54117678

Frequently Asked Questions

What is the IUPAC name of 2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol?
The IUPAC name of 2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol (CID 139929849) is 2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol.
What is the SMILES notation for 2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol?
The canonical SMILES for 2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol is Oc1ccccc1C(NCc1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of 2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol?
The InChIKey is NKCWWZHRQOPKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c25-19-13-7-4-10-16(19)21(15-8-2-1-3-9-15)22-14-20-23-17-11-5-6-12-18(17)24-20/h1-13,21-22,25H,14H2,(H,23,24).
What are the key properties of 2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol?
2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol has a molecular weight of 329.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-benzimidazol-2-ylmethylamino)-phenylmethyl]phenol is sourced from PubChem (CID 139929849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).