2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene

C18H21BrO2 — CID 63440811

IUPAC2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene
SMILESCCCc1ccc(C(Br)c2c(OC)cccc2OC)cc1
InChIInChI=1S/C18H21BrO2/c1-4-6-13-9-11-14(12-10-13)18(19)17-15(20-2)7-5-8-16(17)21-3/h5,7-12,18H,4,6H2,1-3H3
InChIKeyLQPQDNBAJDHJAJ-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.14
Rot. Bonds6

About 2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene

2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene (PubChem CID 63440811) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene.

Molecular Properties

Compound Name2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene
PubChem CID63440811
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene
SMILESCCCc1ccc(C(Br)c2c(OC)cccc2OC)cc1
InChIInChI=1S/C18H21BrO2/c1-4-6-13-9-11-14(12-10-13)18(19)17-15(20-2)7-5-8-16(17)21-3/h5,7-12,18H,4,6H2,1-3H3
InChIKeyLQPQDNBAJDHJAJ-UHFFFAOYSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(4-methoxyphenyl)methyl]-4-propylbenzene
CID 63440600
1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
CID 63440181
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65433869
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432906
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439924
1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene
CID 114029495
N-[(2-methoxyphenyl)methyl]-1-(4-propylphenyl)ethanamine
CID 43191544
4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81289241
(3-methoxyphenyl)-(4-propylphenyl)methanol
CID 61087387
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65431941
2-methoxy-6-(4-propylphenyl)phenol
CID 83130224

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene?
The IUPAC name of 2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene (CID 63440811) is 2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene.
What is the SMILES notation for 2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene?
The canonical SMILES for 2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene is CCCc1ccc(C(Br)c2c(OC)cccc2OC)cc1.
What is the InChIKey of 2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene?
The InChIKey is LQPQDNBAJDHJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-4-6-13-9-11-14(12-10-13)18(19)17-15(20-2)7-5-8-16(17)21-3/h5,7-12,18H,4,6H2,1-3H3.
What are the key properties of 2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene?
2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene has a molecular weight of 349.27 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene is sourced from PubChem (CID 63440811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).