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

C19H21N3O2 — CID 82150109

IUPAC4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
SMILESCCCCc1nc2cc3c(cc2n1Cc1ccc(N)cc1)OCO3
InChIInChI=1S/C19H21N3O2/c1-2-3-4-19-21-15-9-17-18(24-12-23-17)10-16(15)22(19)11-13-5-7-14(20)8-6-13/h5-10H,2-4,11-12,20H2,1H3
InChIKeyVHNAWNOSPHXYJP-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.74
Rot. Bonds5

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

4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline (PubChem CID 82150109) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
PubChem CID82150109
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
SMILESCCCCc1nc2cc3c(cc2n1Cc1ccc(N)cc1)OCO3
InChIInChI=1S/C19H21N3O2/c1-2-3-4-19-21-15-9-17-18(24-12-23-17)10-16(15)22(19)11-13-5-7-14(20)8-6-13/h5-10H,2-4,11-12,20H2,1H3
InChIKeyVHNAWNOSPHXYJP-UHFFFAOYSA-N
XLogP3.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.74
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-[(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150113
4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline
CID 82150111
4-[(2-butylbenzimidazol-1-yl)methyl]aniline
CID 54524981
3-(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-ol
CID 82149589
4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
CID 94756816
4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
CID 39158183
4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150112
2-(2-butyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanamine
CID 82145826
4-[(2-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)methyl]aniline
CID 94758162
1-(2-butyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145833
[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)methyl]furan-2-carboxylic acid
CID 94748533

Frequently Asked Questions

What is the IUPAC name of 4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline?
The IUPAC name of 4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline (CID 82150109) is 4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline.
What is the SMILES notation for 4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline?
The canonical SMILES for 4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline is CCCCc1nc2cc3c(cc2n1Cc1ccc(N)cc1)OCO3.
What is the InChIKey of 4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline?
The InChIKey is VHNAWNOSPHXYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-3-4-19-21-15-9-17-18(24-12-23-17)10-16(15)22(19)11-13-5-7-14(20)8-6-13/h5-10H,2-4,11-12,20H2,1H3.
What are the key properties of 4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline?
4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline has a molecular weight of 323.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline is sourced from PubChem (CID 82150109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).