3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline

C12H18BrNO2 — CID 61166782

IUPAC3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
SMILESCOCCCNc1cccc(Br)c1COC
InChIInChI=1S/C12H18BrNO2/c1-15-8-4-7-14-12-6-3-5-11(13)10(12)9-16-2/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyRCWALNQDWZLBPL-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.04
Rot. Bonds7

About 3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline

3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline (PubChem CID 61166782) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
PubChem CID61166782
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
SMILESCOCCCNc1cccc(Br)c1COC
InChIInChI=1S/C12H18BrNO2/c1-15-8-4-7-14-12-6-3-5-11(13)10(12)9-16-2/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyRCWALNQDWZLBPL-UHFFFAOYSA-N
XLogP3.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 114525098
3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline
CID 63491176
N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine
CID 107445429
3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline
CID 104806440
2-bromo-N-(4-methoxybutyl)aniline
CID 115735649
4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile
CID 65249013
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
CID 61166179
3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline
CID 63452270
butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate
CID 61166195
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842
3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
CID 62340357

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline?
The IUPAC name of 3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline (CID 61166782) is 3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline.
What is the SMILES notation for 3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline?
The canonical SMILES for 3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline is COCCCNc1cccc(Br)c1COC.
What is the InChIKey of 3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline?
The InChIKey is RCWALNQDWZLBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-15-8-4-7-14-12-6-3-5-11(13)10(12)9-16-2/h3,5-6,14H,4,7-9H2,1-2H3.
What are the key properties of 3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline?
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline has a molecular weight of 288.19 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline is sourced from PubChem (CID 61166782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).