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

C18H20ClN3O — CID 2900139

IUPAC2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol
SMILESCCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C18H20ClN3O/c1-2-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12-13-11-14(19)8-9-17(13)23/h4-9,11,23H,2-3,10,12H2,1H3,(H,20,21)
InChIKeyZWQBXELJPZSMPC-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.81
Rot. Bonds6

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

2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol (PubChem CID 2900139) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol
PubChem CID2900139
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol
SMILESCCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C18H20ClN3O/c1-2-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12-13-11-14(19)8-9-17(13)23/h4-9,11,23H,2-3,10,12H2,1H3,(H,20,21)
InChIKeyZWQBXELJPZSMPC-UHFFFAOYSA-N
XLogP4.81
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.81
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-chlorophenol?
The IUPAC name of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol (CID 2900139) is 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol is CCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21.
What is the InChIKey of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol?
The InChIKey is ZWQBXELJPZSMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-2-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12-13-11-14(19)8-9-17(13)23/h4-9,11,23H,2-3,10,12H2,1H3,(H,20,21).
What are the key properties of 2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol?
2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol has a molecular weight of 329.83 g/mol, XLogP of 4.81, 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-chlorophenol is sourced from PubChem (CID 2900139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).