4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline

C19H21N3O2 — CID 82150111

IUPAC4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline
SMILESCC(C)Cc1nc2cc3c(cc2n1Cc1ccc(N)cc1)OCO3
InChIInChI=1S/C19H21N3O2/c1-12(2)7-19-21-15-8-17-18(24-11-23-17)9-16(15)22(19)10-13-3-5-14(20)6-4-13/h3-6,8-9,12H,7,10-11,20H2,1-2H3
InChIKeySRUQCPAHDXZUBK-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.59
Rot. Bonds4

About 4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline

4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline (PubChem CID 82150111) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline
PubChem CID82150111
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline
SMILESCC(C)Cc1nc2cc3c(cc2n1Cc1ccc(N)cc1)OCO3
InChIInChI=1S/C19H21N3O2/c1-12(2)7-19-21-15-8-17-18(24-11-23-17)9-16(15)22(19)10-13-3-5-14(20)6-4-13/h3-6,8-9,12H,7,10-11,20H2,1-2H3
InChIKeySRUQCPAHDXZUBK-UHFFFAOYSA-N
XLogP3.59
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.59
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-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
CID 82150109
4-[(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150113
4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
CID 94756816
[4-[(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]phenyl]methanamine
CID 82150145
4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150112
4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
CID 39158183
[4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine
CID 94756838
4-[[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
CID 82149266
2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine
CID 94748968
5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid
CID 94748533
1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine
CID 82025029
1-[(3-chlorophenyl)methyl]-2-(2-methylpropyl)benzimidazole
CID 974585

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline?
The IUPAC name of 4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline (CID 82150111) is 4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline.
What is the SMILES notation for 4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline?
The canonical SMILES for 4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline is CC(C)Cc1nc2cc3c(cc2n1Cc1ccc(N)cc1)OCO3.
What is the InChIKey of 4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline?
The InChIKey is SRUQCPAHDXZUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-12(2)7-19-21-15-8-17-18(24-11-23-17)9-16(15)22(19)10-13-3-5-14(20)6-4-13/h3-6,8-9,12H,7,10-11,20H2,1-2H3.
What are the key properties of 4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline?
4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline has a molecular weight of 323.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline is sourced from PubChem (CID 82150111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).