2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol

C19H23N3O — CID 2902650

IUPAC2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol
SMILESCCCCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIInChI=1S/C19H23N3O/c1-3-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-15-12-14(2)9-10-18(15)23/h5-10,12,23H,3-4,11,13H2,1-2H3,(H,20,21)
InChIKeyXUUGFYFTGCCRFK-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.46
Rot. Bonds6

About 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol

2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol (PubChem CID 2902650) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol
PubChem CID2902650
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol
SMILESCCCCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIInChI=1S/C19H23N3O/c1-3-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-15-12-14(2)9-10-18(15)23/h5-10,12,23H,3-4,11,13H2,1-2H3,(H,20,21)
InChIKeyXUUGFYFTGCCRFK-UHFFFAOYSA-N
XLogP4.46
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol (CID 2902650) is 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol is CCCCn1c(NCc2cc(C)ccc2O)nc2ccccc21.
What is the InChIKey of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol?
The InChIKey is XUUGFYFTGCCRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-3-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-15-12-14(2)9-10-18(15)23/h5-10,12,23H,3-4,11,13H2,1-2H3,(H,20,21).
What are the key properties of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol?
2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol has a molecular weight of 309.41 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 2902650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).