5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline

C17H19N3O — CID 82144256

IUPAC5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline
SMILESCC(C)COc1ccc(-c2nc3ccccc3[nH]2)cc1N
InChIInChI=1S/C17H19N3O/c1-11(2)10-21-16-8-7-12(9-13(16)18)17-19-14-5-3-4-6-15(14)20-17/h3-9,11H,10,18H2,1-2H3,(H,19,20)
InChIKeyOSHRIMMGDOCQOG-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.85
Rot. Bonds4

About 5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline

5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline (PubChem CID 82144256) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline
PubChem CID82144256
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline
SMILESCC(C)COc1ccc(-c2nc3ccccc3[nH]2)cc1N
InChIInChI=1S/C17H19N3O/c1-11(2)10-21-16-8-7-12(9-13(16)18)17-19-14-5-3-4-6-15(14)20-17/h3-9,11H,10,18H2,1-2H3,(H,19,20)
InChIKeyOSHRIMMGDOCQOG-UHFFFAOYSA-N
XLogP3.85
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1H-benzimidazol-2-yl)-2-propan-2-yloxyaniline
CID 82144258
2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-benzimidazole
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4-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
CID 59071986
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
2-(3-amino-4-methoxyphenyl)-3H-benzimidazol-5-ol
CID 81432559
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-1H-benzimidazole
CID 168554144
2-(4-methyl-3-propoxyphenyl)-1H-benzimidazole
CID 168553903
2-(4-ethoxy-3-prop-2-enylphenyl)-1H-benzimidazole
CID 168554555
2-(4-hexoxy-3-methoxyphenyl)-1H-benzimidazole
CID 19224099
2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
CID 168553650
2-[3-methoxy-4-(2-phenylethoxy)phenyl]-1H-benzimidazole
CID 19224113
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline (CID 82144256) is 5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline is CC(C)COc1ccc(-c2nc3ccccc3[nH]2)cc1N.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline?
The InChIKey is OSHRIMMGDOCQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-11(2)10-21-16-8-7-12(9-13(16)18)17-19-14-5-3-4-6-15(14)20-17/h3-9,11H,10,18H2,1-2H3,(H,19,20).
What are the key properties of 5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline?
5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline has a molecular weight of 281.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-2-(2-methylpropoxy)aniline is sourced from PubChem (CID 82144256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).