2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol

C19H23N3O2 — CID 2902400

IUPAC2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol
SMILESCCCCn1c(NCc2ccc(OC)cc2O)nc2ccccc21
InChIInChI=1S/C19H23N3O2/c1-3-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-14-9-10-15(24-2)12-18(14)23/h5-10,12,23H,3-4,11,13H2,1-2H3,(H,20,21)
InChIKeyFVBHLMXTIXVUJE-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.16
Rot. Bonds7

About 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol

2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol (PubChem CID 2902400) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol
PubChem CID2902400
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol
SMILESCCCCn1c(NCc2ccc(OC)cc2O)nc2ccccc21
InChIInChI=1S/C19H23N3O2/c1-3-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-14-9-10-15(24-2)12-18(14)23/h5-10,12,23H,3-4,11,13H2,1-2H3,(H,20,21)
InChIKeyFVBHLMXTIXVUJE-UHFFFAOYSA-N
XLogP4.16
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-5-methoxyphenol?
The IUPAC name of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol (CID 2902400) is 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol is CCCCn1c(NCc2ccc(OC)cc2O)nc2ccccc21.
What is the InChIKey of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol?
The InChIKey is FVBHLMXTIXVUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-3-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-14-9-10-15(24-2)12-18(14)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]-5-methoxyphenol?
2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol has a molecular weight of 325.41 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-5-methoxyphenol is sourced from PubChem (CID 2902400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).