2-bromo-N-butan-2-yl-4,5-dimethoxyaniline

C12H18BrNO2 — CID 115929935

IUPAC2-bromo-N-butan-2-yl-4,5-dimethoxyaniline
SMILESCCC(C)Nc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-5-8(2)14-10-7-12(16-4)11(15-3)6-9(10)13/h6-8,14H,5H2,1-4H3
InChIKeyQFUXJOVOPRXLNZ-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.68
Rot. Bonds5

About 2-bromo-N-butan-2-yl-4,5-dimethoxyaniline

2-bromo-N-butan-2-yl-4,5-dimethoxyaniline (PubChem CID 115929935) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-bromo-N-butan-2-yl-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-bromo-N-butan-2-yl-4,5-dimethoxyaniline
PubChem CID115929935
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name2-bromo-N-butan-2-yl-4,5-dimethoxyaniline
SMILESCCC(C)Nc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-5-8(2)14-10-7-12(16-4)11(15-3)6-9(10)13/h6-8,14H,5H2,1-4H3
InChIKeyQFUXJOVOPRXLNZ-UHFFFAOYSA-N
XLogP3.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-bromo-N-butan-2-yl-4,5-dimethoxyaniline 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-5-methoxy-N-pentan-3-ylaniline
CID 103411897
N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
2-bromo-N-butan-2-yl-5-chloro-4-methylaniline
CID 104722467
1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea
CID 60569611
2-(2,4-dibromo-5-methoxyanilino)butanenitrile
CID 103412775
2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline
CID 103413347
2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 103412151
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
2-(2,4-dibromo-5-methoxyanilino)butanamide
CID 103413422
2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
CID 61024269
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955
5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide
CID 81414235

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butan-2-yl-4,5-dimethoxyaniline?
The IUPAC name of 2-bromo-N-butan-2-yl-4,5-dimethoxyaniline (CID 115929935) is 2-bromo-N-butan-2-yl-4,5-dimethoxyaniline.
What is the SMILES notation for 2-bromo-N-butan-2-yl-4,5-dimethoxyaniline?
The canonical SMILES for 2-bromo-N-butan-2-yl-4,5-dimethoxyaniline is CCC(C)Nc1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-bromo-N-butan-2-yl-4,5-dimethoxyaniline?
The InChIKey is QFUXJOVOPRXLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-5-8(2)14-10-7-12(16-4)11(15-3)6-9(10)13/h6-8,14H,5H2,1-4H3.
What are the key properties of 2-bromo-N-butan-2-yl-4,5-dimethoxyaniline?
2-bromo-N-butan-2-yl-4,5-dimethoxyaniline has a molecular weight of 288.19 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butan-2-yl-4,5-dimethoxyaniline is sourced from PubChem (CID 115929935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).