4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine

C18H21N3O — CID 82144770

IUPAC4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine
SMILESNCCCCn1c(COc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H21N3O/c19-12-6-7-13-21-17-11-5-4-10-16(17)20-18(21)14-22-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14,19H2
InChIKeyHIIUCRBXLIGEJJ-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.35
Rot. Bonds7

About 4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine

4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine (PubChem CID 82144770) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine
PubChem CID82144770
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine
SMILESNCCCCn1c(COc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H21N3O/c19-12-6-7-13-21-17-11-5-4-10-16(17)20-18(21)14-22-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14,19H2
InChIKeyHIIUCRBXLIGEJJ-UHFFFAOYSA-N
XLogP3.35
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanamine
CID 28752967
4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine
CID 94747495
1-(2-phenoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 709525
4-[2-(phenoxymethyl)benzimidazol-1-yl]butanenitrile
CID 82150424
1-(4-naphthalen-2-yloxybutyl)-2-(phenoxymethyl)benzimidazole
CID 18879280
1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole
CID 16999401
2-[(2-methoxyphenoxy)methyl]-1-(4-phenoxybutyl)benzimidazole
CID 16997524
1-(2-ethoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 3326466
1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
1-decyl-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998310
[1-(4-phenoxybutyl)benzimidazol-2-yl]methanol
CID 2945062

Frequently Asked Questions

What is the IUPAC name of 4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine?
The IUPAC name of 4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine (CID 82144770) is 4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine is NCCCCn1c(COc2ccccc2)nc2ccccc21.
What is the InChIKey of 4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine?
The InChIKey is HIIUCRBXLIGEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c19-12-6-7-13-21-17-11-5-4-10-16(17)20-18(21)14-22-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14,19H2.
What are the key properties of 4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine?
4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine has a molecular weight of 295.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine is sourced from PubChem (CID 82144770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).