4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline

C19H19N3O2 — CID 94756816

IUPAC4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
SMILESNc1ccc(Cn2c(C3CCC3)nc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C19H19N3O2/c20-14-6-4-12(5-7-14)10-22-16-9-18-17(23-11-24-18)8-15(16)21-19(22)13-2-1-3-13/h4-9,13H,1-3,10-11,20H2
InChIKeyOQKOPXWBORDMHY-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.66
Rot. Bonds3

About 4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline

4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline (PubChem CID 94756816) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
PubChem CID94756816
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
SMILESNc1ccc(Cn2c(C3CCC3)nc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C19H19N3O2/c20-14-6-4-12(5-7-14)10-22-16-9-18-17(23-11-24-18)8-15(16)21-19(22)13-2-1-3-13/h4-9,13H,1-3,10-11,20H2
InChIKeyOQKOPXWBORDMHY-UHFFFAOYSA-N
XLogP3.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline
CID 82150111
4-[(2-cyclohexylbenzimidazol-1-yl)methyl]aniline
CID 82150076
4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
CID 82150109
4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150112
4-(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butanoic acid
CID 82150052
2-(2-cyclohexyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanamine
CID 82145885
4-[(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150113
[4-[(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]phenyl]methanamine
CID 82150145
4-[(6-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]aniline
CID 82151480
4-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butanenitrile
CID 82150499
3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile
CID 82145632
2-cyclopentyl-1-ethylbenzimidazol-5-amine
CID 82391011

Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline?
The IUPAC name of 4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline (CID 94756816) is 4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline.
What is the SMILES notation for 4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline?
The canonical SMILES for 4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline is Nc1ccc(Cn2c(C3CCC3)nc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of 4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline?
The InChIKey is OQKOPXWBORDMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c20-14-6-4-12(5-7-14)10-22-16-9-18-17(23-11-24-18)8-15(16)21-19(22)13-2-1-3-13/h4-9,13H,1-3,10-11,20H2.
What are the key properties of 4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline?
4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline has a molecular weight of 321.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline is sourced from PubChem (CID 94756816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).