2-(1-bromopropyl)-1,3,5-trimethoxybenzene

C12H17BrO3 — CID 61098697

IUPAC2-(1-bromopropyl)-1,3,5-trimethoxybenzene
SMILESCCC(Br)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C12H17BrO3/c1-5-9(13)12-10(15-3)6-8(14-2)7-11(12)16-4/h6-7,9H,5H2,1-4H3
InChIKeyXWTZROXYFZGBMW-UHFFFAOYSA-N
MW289.17 g/mol
LogP3.56
Rot. Bonds5

About 2-(1-bromopropyl)-1,3,5-trimethoxybenzene

2-(1-bromopropyl)-1,3,5-trimethoxybenzene (PubChem CID 61098697) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is 2-(1-bromopropyl)-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-(1-bromopropyl)-1,3,5-trimethoxybenzene
PubChem CID61098697
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name2-(1-bromopropyl)-1,3,5-trimethoxybenzene
SMILESCCC(Br)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C12H17BrO3/c1-5-9(13)12-10(15-3)6-8(14-2)7-11(12)16-4/h6-7,9H,5H2,1-4H3
InChIKeyXWTZROXYFZGBMW-UHFFFAOYSA-N
XLogP3.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromooctyl)-1,3,5-trimethoxybenzene
CID 63438336
(1R)-1-(2-bromo-4,6-dimethoxyphenyl)propan-1-ol
CID 82758458
2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene
CID 82990059
1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine
CID 116915081
(1R)-2-methyl-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201061
2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene
CID 168916552
N-ethyl-2-methyl-1-(2,4,6-trimethoxyphenyl)butan-1-amine
CID 43490262
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
(1R)-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201035
2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 61095892
N,3-dimethyl-1-(2,4,6-trimethoxyphenyl)pentan-1-amine
CID 114874234
(1R)-1-(2,4,6-trimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171201038

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-1,3,5-trimethoxybenzene?
The IUPAC name of 2-(1-bromopropyl)-1,3,5-trimethoxybenzene (CID 61098697) is 2-(1-bromopropyl)-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-(1-bromopropyl)-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-(1-bromopropyl)-1,3,5-trimethoxybenzene is CCC(Br)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of 2-(1-bromopropyl)-1,3,5-trimethoxybenzene?
The InChIKey is XWTZROXYFZGBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3/c1-5-9(13)12-10(15-3)6-8(14-2)7-11(12)16-4/h6-7,9H,5H2,1-4H3.
What are the key properties of 2-(1-bromopropyl)-1,3,5-trimethoxybenzene?
2-(1-bromopropyl)-1,3,5-trimethoxybenzene has a molecular weight of 289.17 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-1,3,5-trimethoxybenzene is sourced from PubChem (CID 61098697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).