3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline

C12H18BrNO2 — CID 83953305

IUPAC3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline
SMILESCCOc1c(Br)cc(NC(C)C)cc1OC
InChIInChI=1S/C12H18BrNO2/c1-5-16-12-10(13)6-9(14-8(2)3)7-11(12)15-4/h6-8,14H,5H2,1-4H3
InChIKeyUVRYBNZKCHPHMN-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.68
Rot. Bonds5

About 3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline

3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline (PubChem CID 83953305) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline
PubChem CID83953305
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline
SMILESCCOc1c(Br)cc(NC(C)C)cc1OC
InChIInChI=1S/C12H18BrNO2/c1-5-16-12-10(13)6-9(14-8(2)3)7-11(12)15-4/h6-8,14H,5H2,1-4H3
InChIKeyUVRYBNZKCHPHMN-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'}

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Related Compounds

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
3-bromo-4-ethoxy-5-methoxy-N-[2-(methylamino)ethyl]benzamide
CID 119499914
N-(2-amino-2-methylpropyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119625749
3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide
CID 78796502
4-ethoxy-N-ethyl-3,5-dimethoxyaniline
CID 23620608
3-bromo-4-ethoxy-N-(4-iodophenyl)-5-methoxybenzamide
CID 3348893
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
N-(2-amino-2-ethylbutyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119639659
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013
3-bromo-4-ethoxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916758

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline?
The IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline (CID 83953305) is 3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline.
What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline?
The canonical SMILES for 3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline is CCOc1c(Br)cc(NC(C)C)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline?
The InChIKey is UVRYBNZKCHPHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-5-16-12-10(13)6-9(14-8(2)3)7-11(12)15-4/h6-8,14H,5H2,1-4H3.
What are the key properties of 3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline?
3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline 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 3-bromo-4-ethoxy-5-methoxy-N-propan-2-ylaniline is sourced from PubChem (CID 83953305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).