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

C18H21N3O — CID 2901315

IUPAC2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCn1c(NCc2ccccc2O)nc2ccccc21
InChIInChI=1S/C18H21N3O/c1-2-3-12-21-16-10-6-5-9-15(16)20-18(21)19-13-14-8-4-7-11-17(14)22/h4-11,22H,2-3,12-13H2,1H3,(H,19,20)
InChIKeySERVSPLCWYKOOP-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.15
Rot. Bonds6

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

2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 2901315) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID2901315
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCn1c(NCc2ccccc2O)nc2ccccc21
InChIInChI=1S/C18H21N3O/c1-2-3-12-21-16-10-6-5-9-15(16)20-18(21)19-13-14-8-4-7-11-17(14)22/h4-11,22H,2-3,12-13H2,1H3,(H,19,20)
InChIKeySERVSPLCWYKOOP-UHFFFAOYSA-N
XLogP4.15
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.15
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]phenol?
The IUPAC name of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol (CID 2901315) is 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol is CCCCn1c(NCc2ccccc2O)nc2ccccc21.
What is the InChIKey of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is SERVSPLCWYKOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-2-3-12-21-16-10-6-5-9-15(16)20-18(21)19-13-14-8-4-7-11-17(14)22/h4-11,22H,2-3,12-13H2,1H3,(H,19,20).
What are the key properties of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol?
2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 295.39 g/mol, XLogP of 4.15, 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]phenol is sourced from PubChem (CID 2901315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).