4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline

C17H17N3O2 — CID 82150112

IUPAC4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
SMILESCc1nc2cc3c(cc2n1Cc1ccc(N)cc1)OCCO3
InChIInChI=1S/C17H17N3O2/c1-11-19-14-8-16-17(22-7-6-21-16)9-15(14)20(11)10-12-2-4-13(18)5-3-12/h2-5,8-9H,6-7,10,18H2,1H3
InChIKeyXMMCBYCATVTIQD-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.75
Rot. Bonds2

About 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline

4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline (PubChem CID 82150112) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
PubChem CID82150112
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
SMILESCc1nc2cc3c(cc2n1Cc1ccc(N)cc1)OCCO3
InChIInChI=1S/C17H17N3O2/c1-11-19-14-8-16-17(22-7-6-21-16)9-15(14)20(11)10-12-2-4-13(18)5-3-12/h2-5,8-9H,6-7,10,18H2,1H3
InChIKeyXMMCBYCATVTIQD-UHFFFAOYSA-N
XLogP2.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.75
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'}

Analyze 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150113
4-[(5,6-dichloro-2-methylbenzimidazol-1-yl)methyl]aniline
CID 94756819
4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline
CID 82150111
4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
CID 82150109
4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline
CID 82147424
4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
CID 94756816
1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145800
3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
CID 53032487
2-methyl-1-[(6-methyl-3-pyridinyl)methyl]benzimidazol-5-amine
CID 62992193
1-[(3-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine
CID 62533806
[4-[(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]phenyl]methanamine
CID 82150145
N-(2-aminoethyl)-3-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanamide
CID 82150232

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline?
The IUPAC name of 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline (CID 82150112) is 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline?
The canonical SMILES for 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline is Cc1nc2cc3c(cc2n1Cc1ccc(N)cc1)OCCO3.
What is the InChIKey of 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline?
The InChIKey is XMMCBYCATVTIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-11-19-14-8-16-17(22-7-6-21-16)9-15(14)20(11)10-12-2-4-13(18)5-3-12/h2-5,8-9H,6-7,10,18H2,1H3.
What are the key properties of 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline?
4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline has a molecular weight of 295.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline is sourced from PubChem (CID 82150112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).