N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline

C15H13BrN2O2 — CID 9059267

IUPACN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline
SMILESCc1ccc(N/N=C\c2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C15H13BrN2O2/c1-10-2-4-12(5-3-10)18-17-8-11-6-13(16)15-14(7-11)19-9-20-15/h2-8,18H,9H2,1H3/b17-8-
InChIKeyJPJAGNHOHIPWQO-IUXPMGMMSA-N
MW333.19 g/mol
LogP3.93
Rot. Bonds3

About N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline

N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline (PubChem CID 9059267) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline.

Molecular Properties

Compound NameN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline
PubChem CID9059267
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC NameN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline
SMILESCc1ccc(N/N=C\c2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C15H13BrN2O2/c1-10-2-4-12(5-3-10)18-17-8-11-6-13(16)15-14(7-11)19-9-20-15/h2-8,18H,9H2,1H3/b17-8-
InChIKeyJPJAGNHOHIPWQO-IUXPMGMMSA-N
XLogP3.93
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline 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

N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619527
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline
CID 9058269
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline
CID 9211300
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-fluoroaniline
CID 9143088
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide
CID 9460592
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile
CID 60987645
N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
CID 59185901
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol
CID 103971341
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462269
4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6258839
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol
CID 103091014
N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617902

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline?
The IUPAC name of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline (CID 9059267) is N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline.
What is the SMILES notation for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline?
The canonical SMILES for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline is Cc1ccc(N/N=C\c2cc(Br)c3c(c2)OCO3)cc1.
What is the InChIKey of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline?
The InChIKey is JPJAGNHOHIPWQO-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-10-2-4-12(5-3-10)18-17-8-11-6-13(16)15-14(7-11)19-9-20-15/h2-8,18H,9H2,1H3/b17-8-.
What are the key properties of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline?
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline has a molecular weight of 333.19 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline is sourced from PubChem (CID 9059267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).