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

C20H24ClN3O — CID 4592910

IUPAC4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C20H24ClN3O/c1-2-3-4-7-12-24-18-9-6-5-8-17(18)23-20(24)22-14-15-13-16(21)10-11-19(15)25/h5-6,8-11,13,25H,2-4,7,12,14H2,1H3,(H,22,23)
InChIKeyIBYFXTJEDKIZSJ-UHFFFAOYSA-N
MW357.89 g/mol
LogP5.59
Rot. Bonds8

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

4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 4592910) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID4592910
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C20H24ClN3O/c1-2-3-4-7-12-24-18-9-6-5-8-17(18)23-20(24)22-14-15-13-16(21)10-11-19(15)25/h5-6,8-11,13,25H,2-4,7,12,14H2,1H3,(H,22,23)
InChIKeyIBYFXTJEDKIZSJ-UHFFFAOYSA-N
XLogP5.59
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.89
LogP ≤ 55.59
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

2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 3442786
4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 951158
2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 3816639
N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine
CID 4205346
2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
CID 3736134
2-[(1-pentylbenzimidazol-2-yl)amino]ethanol
CID 4697809
4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
CID 787412
3-[(1-heptylbenzimidazol-2-yl)amino]propan-1-ol;hydrobromide
CID 2852129
2-(3-chlorophenyl)-1-octylbenzimidazole
CID 17001958
(1-pentylbenzimidazol-2-yl)hydrazine
CID 4136867
4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide
CID 3753594
N-(1-octylbenzimidazol-2-yl)benzamide
CID 21449929

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol (CID 4592910) is 4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol is CCCCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21.
What is the InChIKey of 4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is IBYFXTJEDKIZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-2-3-4-7-12-24-18-9-6-5-8-17(18)23-20(24)22-14-15-13-16(21)10-11-19(15)25/h5-6,8-11,13,25H,2-4,7,12,14H2,1H3,(H,22,23).
What are the key properties of 4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol?
4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 357.89 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 4592910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).