4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine

C17H25N3O2 — CID 82145615

IUPAC4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine
SMILESCCC(CC)c1nc2cc3c(cc2n1CCCCN)OCO3
InChIInChI=1S/C17H25N3O2/c1-3-12(4-2)17-19-13-9-15-16(22-11-21-15)10-14(13)20(17)8-6-5-7-18/h9-10,12H,3-8,11,18H2,1-2H3
InChIKeyUPJMCCCPIBEHEM-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.41
Rot. Bonds7

About 4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine

4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine (PubChem CID 82145615) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine.

Molecular Properties

Compound Name4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine
PubChem CID82145615
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine
SMILESCCC(CC)c1nc2cc3c(cc2n1CCCCN)OCO3
InChIInChI=1S/C17H25N3O2/c1-3-12(4-2)17-19-13-9-15-16(22-11-21-15)10-14(13)20(17)8-6-5-7-18/h9-10,12H,3-8,11,18H2,1-2H3
InChIKeyUPJMCCCPIBEHEM-UHFFFAOYSA-N
XLogP3.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-ol
CID 82149592
2-[2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]ethanamine
CID 94748598
2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile
CID 39158205
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propan-1-amine
CID 82145837
3-(5,6-dichloro-2-pentan-3-ylbenzimidazol-1-yl)propan-1-amine
CID 94749172
3-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 94748670
4-(6-methyl-2-pentan-3-ylimidazo[4,5-b]pyridin-3-yl)butan-1-amine
CID 82061624
3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide
CID 82149870
3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 94748726
[4-[(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]phenyl]methanamine
CID 82150145
5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
CID 82150191
1-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145845

Frequently Asked Questions

What is the IUPAC name of 4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine?
The IUPAC name of 4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine (CID 82145615) is 4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine.
What is the SMILES notation for 4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine?
The canonical SMILES for 4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine is CCC(CC)c1nc2cc3c(cc2n1CCCCN)OCO3.
What is the InChIKey of 4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine?
The InChIKey is UPJMCCCPIBEHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-12(4-2)17-19-13-9-15-16(22-11-21-15)10-14(13)20(17)8-6-5-7-18/h9-10,12H,3-8,11,18H2,1-2H3.
What are the key properties of 4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine?
4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine has a molecular weight of 303.41 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine is sourced from PubChem (CID 82145615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).