1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene

C14H21BrO3 — CID 67395717

IUPAC1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene
SMILESCCOc1cc(COCC(C)OCC)ccc1Br
InChIInChI=1S/C14H21BrO3/c1-4-17-11(3)9-16-10-12-6-7-13(15)14(8-12)18-5-2/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyGKPDCMZVSAPSOO-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.79
Rot. Bonds8

About 1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene

1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene (PubChem CID 67395717) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene
PubChem CID67395717
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene
SMILESCCOc1cc(COCC(C)OCC)ccc1Br
InChIInChI=1S/C14H21BrO3/c1-4-17-11(3)9-16-10-12-6-7-13(15)14(8-12)18-5-2/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyGKPDCMZVSAPSOO-UHFFFAOYSA-N
XLogP3.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 87563990
CID 87563990
[4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid
CID 67394943
1-bromo-2-ethoxy-4-methylbenzene
CID 58741892
1-bromo-2-(bromomethyl)-4-(ethoxymethyl)benzene
CID 67352106
4-bromo-3-ethoxy-N-methylaniline
CID 175242826
9-(2-ethoxypropoxymethyl)anthracene
CID 89342158
4-bromo-3-ethoxyaniline
CID 7015503
1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene
CID 12039851
2-ethoxy-1-(2-ethoxypropoxy)propane
CID 21277912
N-[(3,4-dibromophenyl)methyl]-2-ethoxypropan-1-amine
CID 115693242
(2R)-1,2-diethoxypropane
CID 92973991
2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene
CID 83926250

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene?
The IUPAC name of 1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene (CID 67395717) is 1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene.
What is the SMILES notation for 1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene?
The canonical SMILES for 1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene is CCOc1cc(COCC(C)OCC)ccc1Br.
What is the InChIKey of 1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene?
The InChIKey is GKPDCMZVSAPSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-4-17-11(3)9-16-10-12-6-7-13(15)14(8-12)18-5-2/h6-8,11H,4-5,9-10H2,1-3H3.
What are the key properties of 1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene?
1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene has a molecular weight of 317.22 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-ethoxy-4-(2-ethoxypropoxymethyl)benzene is sourced from PubChem (CID 67395717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).