4-(6-propoxy-1H-benzimidazol-2-yl)aniline

C16H17N3O — CID 82331892

IUPAC4-(6-propoxy-1H-benzimidazol-2-yl)aniline
SMILESCCCOc1ccc2nc(-c3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C16H17N3O/c1-2-9-20-13-7-8-14-15(10-13)19-16(18-14)11-3-5-12(17)6-4-11/h3-8,10H,2,9,17H2,1H3,(H,18,19)
InChIKeyMXLWDKJRSBSLDR-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.60
Rot. Bonds4

About 4-(6-propoxy-1H-benzimidazol-2-yl)aniline

4-(6-propoxy-1H-benzimidazol-2-yl)aniline (PubChem CID 82331892) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(6-propoxy-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-(6-propoxy-1H-benzimidazol-2-yl)aniline
PubChem CID82331892
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-(6-propoxy-1H-benzimidazol-2-yl)aniline
SMILESCCCOc1ccc2nc(-c3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C16H17N3O/c1-2-9-20-13-7-8-14-15(10-13)19-16(18-14)11-3-5-12(17)6-4-11/h3-8,10H,2,9,17H2,1H3,(H,18,19)
InChIKeyMXLWDKJRSBSLDR-UHFFFAOYSA-N
XLogP3.60
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.60
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

2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine
CID 83953103
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
CID 102447965
2-[(2-phenyl-3H-benzimidazol-5-yl)oxy]ethanol
CID 84816371
6-ethoxy-2-pyridin-4-yl-1H-benzimidazole
CID 12855474
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine
CID 139827139
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
methane;4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 159476815
4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide
CID 138648896
3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 138650020
6-chloro-2-[4-[2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]ethoxy]phenyl]-1H-benzimidazole
CID 25255675

Frequently Asked Questions

What is the IUPAC name of 4-(6-propoxy-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 4-(6-propoxy-1H-benzimidazol-2-yl)aniline (CID 82331892) is 4-(6-propoxy-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 4-(6-propoxy-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 4-(6-propoxy-1H-benzimidazol-2-yl)aniline is CCCOc1ccc2nc(-c3ccc(N)cc3)[nH]c2c1.
What is the InChIKey of 4-(6-propoxy-1H-benzimidazol-2-yl)aniline?
The InChIKey is MXLWDKJRSBSLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-2-9-20-13-7-8-14-15(10-13)19-16(18-14)11-3-5-12(17)6-4-11/h3-8,10H,2,9,17H2,1H3,(H,18,19).
What are the key properties of 4-(6-propoxy-1H-benzimidazol-2-yl)aniline?
4-(6-propoxy-1H-benzimidazol-2-yl)aniline has a molecular weight of 267.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-propoxy-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 82331892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).