3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline

C12H18BrNO2 — CID 116501354

IUPAC3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
SMILESCOCC(C)CNc1ccc(OC)c(Br)c1
InChIInChI=1S/C12H18BrNO2/c1-9(8-15-2)7-14-10-4-5-12(16-3)11(13)6-10/h4-6,9,14H,7-8H2,1-3H3
InChIKeyVOZOCZQYJXXMIH-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.15
Rot. Bonds6

About 3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline

3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline (PubChem CID 116501354) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
PubChem CID116501354
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
SMILESCOCC(C)CNc1ccc(OC)c(Br)c1
InChIInChI=1S/C12H18BrNO2/c1-9(8-15-2)7-14-10-4-5-12(16-3)11(13)6-10/h4-6,9,14H,7-8H2,1-3H3
InChIKeyVOZOCZQYJXXMIH-UHFFFAOYSA-N
XLogP3.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.15
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

4-chloro-3-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 107272154
2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile
CID 115254230
3,4,5-trimethoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116500691
3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline
CID 116501045
3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline
CID 102673341
1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
CID 115135624
2-chloro-4-[(3-methoxy-2-methylpropyl)amino]phenol
CID 107678691
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239
2-bromo-5-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116501353
3-iodo-N-(3-methoxy-2-methylpropyl)aniline
CID 116500847
N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine
CID 115202281
3-fluoro-4-methoxy-N-(2-methylpentyl)aniline
CID 43380460

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline?
The IUPAC name of 3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline (CID 116501354) is 3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline.
What is the SMILES notation for 3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline?
The canonical SMILES for 3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline is COCC(C)CNc1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline?
The InChIKey is VOZOCZQYJXXMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9(8-15-2)7-14-10-4-5-12(16-3)11(13)6-10/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline?
3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline has a molecular weight of 288.19 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline is sourced from PubChem (CID 116501354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).