5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline

C12H16BrNO — CID 107899816

IUPAC5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
SMILESCOc1ccc(Br)cc1NCC=C(C)C
InChIInChI=1S/C12H16BrNO/c1-9(2)6-7-14-11-8-10(13)4-5-12(11)15-3/h4-6,8,14H,7H2,1-3H3
InChIKeyHJZKZFKFTAHFAB-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.84
Rot. Bonds4

About 5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline

5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline (PubChem CID 107899816) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
PubChem CID107899816
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
SMILESCOc1ccc(Br)cc1NCC=C(C)C
InChIInChI=1S/C12H16BrNO/c1-9(2)6-7-14-11-8-10(13)4-5-12(11)15-3/h4-6,8,14H,7H2,1-3H3
InChIKeyHJZKZFKFTAHFAB-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-methoxy-N-(3-methylbut-2-enyl)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

2,4-dibromo-N-(3-methylbut-2-enyl)aniline
CID 107899791
N'-(5-bromo-2-methoxyphenyl)-N-methylmethanediamine
CID 115226503
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413
3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline
CID 103604390
5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline
CID 63697779
N-(5-bromo-2-methoxyphenyl)-2-oxoacetamide
CID 12532225
1-(5-bromo-2-methoxyanilino)-3-methoxypropan-2-ol
CID 63929656
methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
CID 103247272
5-bromo-2-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554999
4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61059476
methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
CID 103232319

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline?
The IUPAC name of 5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline (CID 107899816) is 5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline.
What is the SMILES notation for 5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline?
The canonical SMILES for 5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline is COc1ccc(Br)cc1NCC=C(C)C.
What is the InChIKey of 5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline?
The InChIKey is HJZKZFKFTAHFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9(2)6-7-14-11-8-10(13)4-5-12(11)15-3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline?
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline has a molecular weight of 270.17 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline is sourced from PubChem (CID 107899816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).