4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

C17H15N3O2 — CID 3538

IUPAC4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
SMILESCC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3
InChIInChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3
InChIKeyLFBZZHVSGAHQPP-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.77
Rot. Bonds1

About 4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline (PubChem CID 3538) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline.

Molecular Properties

Compound Name4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
PubChem CID3538
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
SMILESCC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3
InChIInChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3
InChIKeyLFBZZHVSGAHQPP-UHFFFAOYSA-N
XLogP2.77
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline;4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
CID 158080627
2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
CID 19974050
1-[(8S)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
CID 15759977
5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide
CID 86760092
5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
CID 135536711
4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol
CID 135691333
8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
CID 19974048
5-(4-chlorophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
CID 11220769
5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
CID 54347453
5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione
CID 10494155
5,6-dimethyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
CID 10270872
5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione
CID 11393673

Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline?
The IUPAC name of 4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline (CID 3538) is 4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline.
What is the SMILES notation for 4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline?
The canonical SMILES for 4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline is CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3.
What is the InChIKey of 4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline?
The InChIKey is LFBZZHVSGAHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3.
What are the key properties of 4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline?
4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline has a molecular weight of 293.33 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline is sourced from PubChem (CID 3538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).