2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene

C13H17BrO — CID 83926250

IUPAC2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene
SMILESC=CC(C)Cc1ccc(OCC)c(Br)c1
InChIInChI=1S/C13H17BrO/c1-4-10(3)8-11-6-7-13(15-5-2)12(14)9-11/h4,6-7,9-10H,1,5,8H2,2-3H3
InChIKeyWXPIXKGOMONHGH-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.21
Rot. Bonds5

About 2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene

2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene (PubChem CID 83926250) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene.

Molecular Properties

Compound Name2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene
PubChem CID83926250
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene
SMILESC=CC(C)Cc1ccc(OCC)c(Br)c1
InChIInChI=1S/C13H17BrO/c1-4-10(3)8-11-6-7-13(15-5-2)12(14)9-11/h4,6-7,9-10H,1,5,8H2,2-3H3
InChIKeyWXPIXKGOMONHGH-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 17159735
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene
CID 83943768
2-bromo-1-ethoxy-4-pentylbenzene
CID 171368096
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
5-(3-bromo-4-ethoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 104662891
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
5-(3-bromo-4-ethoxyphenyl)pentan-1-amine
CID 104662909
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
4-bromo-2-(2-methylbut-3-enyl)-1-propoxybenzene
CID 83934016
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene?
The IUPAC name of 2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene (CID 83926250) is 2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene.
What is the SMILES notation for 2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene?
The canonical SMILES for 2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene is C=CC(C)Cc1ccc(OCC)c(Br)c1.
What is the InChIKey of 2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene?
The InChIKey is WXPIXKGOMONHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-4-10(3)8-11-6-7-13(15-5-2)12(14)9-11/h4,6-7,9-10H,1,5,8H2,2-3H3.
What are the key properties of 2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene?
2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene has a molecular weight of 269.18 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene is sourced from PubChem (CID 83926250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).