1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene

C14H19BrO3 — CID 79324290

IUPAC1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene
SMILESCCC(=Cc1ccc(OC)c(OC)c1OC)CBr
InChIInChI=1S/C14H19BrO3/c1-5-10(9-15)8-11-6-7-12(16-2)14(18-4)13(11)17-3/h6-8H,5,9H2,1-4H3
InChIKeyNOGPGTWZHLTWHF-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.90
Rot. Bonds6

About 1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene

1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene (PubChem CID 79324290) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene
PubChem CID79324290
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene
SMILESCCC(=Cc1ccc(OC)c(OC)c1OC)CBr
InChIInChI=1S/C14H19BrO3/c1-5-10(9-15)8-11-6-7-12(16-2)14(18-4)13(11)17-3/h6-8H,5,9H2,1-4H3
InChIKeyNOGPGTWZHLTWHF-UHFFFAOYSA-N
XLogP3.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.90
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

3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one
CID 73015707
methyl 2-methyl-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 73071521
1-(2,2-diphenylethenyl)-2,3,4-trimethoxybenzene
CID 71322184
1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene
CID 79324457
N-tert-butyl-2-methyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-amine
CID 79343823
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121
1,2,3-trimethoxy-4-[(Z)-prop-1-enyl]benzene
CID 20839497
(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 88796286
(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 59044578
(E)-N-ethyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-amine
CID 103092393
1,2,3-trimethoxy-4-(2-phenylethenyl)benzene
CID 53422272
1-(2,2-dibromoethenyl)-4-methoxynaphthalene
CID 154991789

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene (CID 79324290) is 1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene is CCC(=Cc1ccc(OC)c(OC)c1OC)CBr.
What is the InChIKey of 1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene?
The InChIKey is NOGPGTWZHLTWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-5-10(9-15)8-11-6-7-12(16-2)14(18-4)13(11)17-3/h6-8H,5,9H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene?
1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene has a molecular weight of 315.21 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene is sourced from PubChem (CID 79324290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).