4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene

C18H29BrO2 — CID 63440246

IUPAC4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene
SMILESCCCOc1ccc(C(Br)C(CC)CC)cc1OCCC
InChIInChI=1S/C18H29BrO2/c1-5-11-20-16-10-9-15(13-17(16)21-12-6-2)18(19)14(7-3)8-4/h9-10,13-14,18H,5-8,11-12H2,1-4H3
InChIKeyYNGHBFPYEBNHRC-UHFFFAOYSA-N
MW357.33 g/mol
LogP6.14
Rot. Bonds10

About 4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene

4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene (PubChem CID 63440246) has the molecular formula C18H29BrO2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene.

Molecular Properties

Compound Name4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene
PubChem CID63440246
Molecular FormulaC18H29BrO2
Molecular Weight357.33 g/mol
Exact Mass356.14
IUPAC Name4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene
SMILESCCCOc1ccc(C(Br)C(CC)CC)cc1OCCC
InChIInChI=1S/C18H29BrO2/c1-5-11-20-16-10-9-15(13-17(16)21-12-6-2)18(19)14(7-3)8-4/h9-10,13-14,18H,5-8,11-12H2,1-4H3
InChIKeyYNGHBFPYEBNHRC-UHFFFAOYSA-N
XLogP6.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 56.14
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

4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene
CID 63440244
4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene
CID 63440249
4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene
CID 63440204
4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene
CID 63440289
2-(3,4-dipropoxyphenyl)pentan-3-ol
CID 79298154
4-(1-bromo-2,2-difluoroethyl)-1,2-diethoxybenzene
CID 103514497
2-(3,4-dipropoxyphenyl)-4-methylpentan-3-one
CID 79304001
2-(3,4-dipropoxyphenyl)-4-methylpentan-3-amine
CID 79304005
N-[1-(3,4-dipropoxyphenyl)ethyl]propan-1-amine
CID 43108101
3-(3,4-dipropoxyphenyl)-N-methylbutan-2-amine
CID 66436778
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
4-hex-5-en-3-yl-1,2-dipropoxybenzene
CID 83932033

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene?
The IUPAC name of 4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene (CID 63440246) is 4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene.
What is the SMILES notation for 4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene?
The canonical SMILES for 4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene is CCCOc1ccc(C(Br)C(CC)CC)cc1OCCC.
What is the InChIKey of 4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene?
The InChIKey is YNGHBFPYEBNHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO2/c1-5-11-20-16-10-9-15(13-17(16)21-12-6-2)18(19)14(7-3)8-4/h9-10,13-14,18H,5-8,11-12H2,1-4H3.
What are the key properties of 4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene?
4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene has a molecular weight of 357.33 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene is sourced from PubChem (CID 63440246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).