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

C19H23N3O — CID 94747495

IUPAC4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine
SMILESCc1ccc(OCc2nc3ccccc3n2CCCCN)cc1
InChIInChI=1S/C19H23N3O/c1-15-8-10-16(11-9-15)23-14-19-21-17-6-2-3-7-18(17)22(19)13-5-4-12-20/h2-3,6-11H,4-5,12-14,20H2,1H3
InChIKeyGRWUBSLNJBTODG-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.66
Rot. Bonds7

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

4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine (PubChem CID 94747495) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine
PubChem CID94747495
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine
SMILESCc1ccc(OCc2nc3ccccc3n2CCCCN)cc1
InChIInChI=1S/C19H23N3O/c1-15-8-10-16(11-9-15)23-14-19-21-17-6-2-3-7-18(17)22(19)13-5-4-12-20/h2-3,6-11H,4-5,12-14,20H2,1H3
InChIKeyGRWUBSLNJBTODG-UHFFFAOYSA-N
XLogP3.66
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.66
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

4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine
CID 82144770
1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
1-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenoxy)methyl]benzimidazole
CID 75397016
2-[(4-ethylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 16998389
2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 3848445
2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998239
2-(methoxymethyl)-1-[3-(4-methylphenoxy)propyl]benzimidazole;hydrochloride
CID 44654062
2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanamine
CID 28752967
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
1-decyl-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998310
1-butyl-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998302
1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole
CID 18879040

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine?
The IUPAC name of 4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine (CID 94747495) is 4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine is Cc1ccc(OCc2nc3ccccc3n2CCCCN)cc1.
What is the InChIKey of 4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine?
The InChIKey is GRWUBSLNJBTODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-15-8-10-16(11-9-15)23-14-19-21-17-6-2-3-7-18(17)22(19)13-5-4-12-20/h2-3,6-11H,4-5,12-14,20H2,1H3.
What are the key properties of 4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine?
4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine has a molecular weight of 309.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine is sourced from PubChem (CID 94747495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).