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

C20H23N3O — CID 777773

IUPAC2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol
SMILESOc1ccccc1CNc1ccc2c(c1)ncn2C1CCCCC1
InChIInChI=1S/C20H23N3O/c24-20-9-5-4-6-15(20)13-21-16-10-11-19-18(12-16)22-14-23(19)17-7-2-1-3-8-17/h4-6,9-12,14,17,21,24H,1-3,7-8,13H2
InChIKeyXZMVNGXNLMWKRH-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.86
Rot. Bonds4

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

2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol (PubChem CID 777773) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol
PubChem CID777773
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol
SMILESOc1ccccc1CNc1ccc2c(c1)ncn2C1CCCCC1
InChIInChI=1S/C20H23N3O/c24-20-9-5-4-6-15(20)13-21-16-10-11-19-18(12-16)22-14-23(19)17-7-2-1-3-8-17/h4-6,9-12,14,17,21,24H,1-3,7-8,13H2
InChIKeyXZMVNGXNLMWKRH-UHFFFAOYSA-N
XLogP4.86
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_bim(9)', 'substructure': 'N/A'}

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Related Compounds

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CID 155805
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1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
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2-[1-(2-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
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1-(4-methoxyphenyl)-N-(4-methylbenzyl)-1H-benzimidazol-5-amine
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3-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10357932
1-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10804748
2-[[(1-Prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 890291
4-Methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
CID 930436
2-[[[1-(4-Methoxyphenyl)benzimidazol-5-yl]amino]methyl]phenol
CID 672701

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol (CID 777773) is 2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol is Oc1ccccc1CNc1ccc2c(c1)ncn2C1CCCCC1.
What is the InChIKey of 2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol?
The InChIKey is XZMVNGXNLMWKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c24-20-9-5-4-6-15(20)13-21-16-10-11-19-18(12-16)22-14-23(19)17-7-2-1-3-8-17/h4-6,9-12,14,17,21,24H,1-3,7-8,13H2.
What are the key properties of 2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol?
2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol has a molecular weight of 321.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-cyclohexylbenzimidazol-5-yl)amino]methyl]phenol is sourced from PubChem (CID 777773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).