2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol

C26H35N3O — CID 3816639

IUPAC2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(CNc2nc3ccccc3n2CCCCCCCCC)c1O
InChIInChI=1S/C26H35N3O/c1-3-5-6-7-8-9-12-19-29-24-18-11-10-17-23(24)28-26(29)27-20-22-16-13-15-21(14-4-2)25(22)30/h4,10-11,13,15-18,30H,2-3,5-9,12,14,19-20H2,1H3,(H,27,28)
InChIKeyQDEUKZPVWPHDLJ-UHFFFAOYSA-N
MW405.59 g/mol
LogP6.83
Rot. Bonds13

About 2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol

2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol (PubChem CID 3816639) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
PubChem CID3816639
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(CNc2nc3ccccc3n2CCCCCCCCC)c1O
InChIInChI=1S/C26H35N3O/c1-3-5-6-7-8-9-12-19-29-24-18-11-10-17-23(24)28-26(29)27-20-22-16-13-15-21(14-4-2)25(22)30/h4,10-11,13,15-18,30H,2-3,5-9,12,14,19-20H2,1H3,(H,27,28)
InChIKeyQDEUKZPVWPHDLJ-UHFFFAOYSA-N
XLogP6.83
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 56.83
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 3442786
2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 661833
4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 4592910
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
3-[(1-heptylbenzimidazol-2-yl)amino]propan-1-ol;hydrobromide
CID 2852129
1-butyl-N-[(2,3-dimethoxyphenyl)methyl]benzimidazol-2-amine
CID 4265206
4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide
CID 3753594
N-[(1-dodecylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 16972208
(1-pentylbenzimidazol-2-yl)hydrazine
CID 4136867
N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine
CID 7342826

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol (CID 3816639) is 2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol is C=CCc1cccc(CNc2nc3ccccc3n2CCCCCCCCC)c1O.
What is the InChIKey of 2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
The InChIKey is QDEUKZPVWPHDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-3-5-6-7-8-9-12-19-29-24-18-11-10-17-23(24)28-26(29)27-20-22-16-13-15-21(14-4-2)25(22)30/h4,10-11,13,15-18,30H,2-3,5-9,12,14,19-20H2,1H3,(H,27,28).
What are the key properties of 2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol has a molecular weight of 405.59 g/mol, XLogP of 6.83, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol is sourced from PubChem (CID 3816639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).