2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol

C20H25N3O — CID 3442786

IUPAC2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCCCn1c(NCc2ccccc2O)nc2ccccc21
InChIInChI=1S/C20H25N3O/c1-2-3-4-9-14-23-18-12-7-6-11-17(18)22-20(23)21-15-16-10-5-8-13-19(16)24/h5-8,10-13,24H,2-4,9,14-15H2,1H3,(H,21,22)
InChIKeyHDVIDRBAWRNKMC-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.93
Rot. Bonds8

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

2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 3442786) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID3442786
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCCCn1c(NCc2ccccc2O)nc2ccccc21
InChIInChI=1S/C20H25N3O/c1-2-3-4-9-14-23-18-12-7-6-11-17(18)22-20(23)21-15-16-10-5-8-13-19(16)24/h5-8,10-13,24H,2-4,9,14-15H2,1H3,(H,21,22)
InChIKeyHDVIDRBAWRNKMC-UHFFFAOYSA-N
XLogP4.93
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 4592910
2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 3816639
N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine
CID 4205346
2-[(1-pentylbenzimidazol-2-yl)amino]ethanol
CID 4697809
3-[(1-heptylbenzimidazol-2-yl)amino]propan-1-ol;hydrobromide
CID 2852129
2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
CID 3736134
4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide
CID 3753594
(1-pentylbenzimidazol-2-yl)hydrazine
CID 4136867
1-butyl-N-[(2,3-dimethoxyphenyl)methyl]benzimidazol-2-amine
CID 4265206
N-(1-octylbenzimidazol-2-yl)benzamide
CID 21449929
4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
CID 787412
N-(1-propylbenzimidazol-2-yl)nonanamide
CID 162645010

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol (CID 3442786) is 2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol is CCCCCCn1c(NCc2ccccc2O)nc2ccccc21.
What is the InChIKey of 2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is HDVIDRBAWRNKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-3-4-9-14-23-18-12-7-6-11-17(18)22-20(23)21-15-16-10-5-8-13-19(16)24/h5-8,10-13,24H,2-4,9,14-15H2,1H3,(H,21,22).
What are the key properties of 2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol?
2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 323.44 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 3442786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).