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

C16H25BrO2 — CID 63440244

IUPAC4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene
SMILESCCCOc1ccc(C(Br)C(C)C)cc1OCCC
InChIInChI=1S/C16H25BrO2/c1-5-9-18-14-8-7-13(16(17)12(3)4)11-15(14)19-10-6-2/h7-8,11-12,16H,5-6,9-10H2,1-4H3
InChIKeyNNACEFZPDJXROZ-UHFFFAOYSA-N
MW329.28 g/mol
LogP5.36
Rot. Bonds8

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

4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene (PubChem CID 63440244) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene.

Molecular Properties

Compound Name4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene
PubChem CID63440244
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene
SMILESCCCOc1ccc(C(Br)C(C)C)cc1OCCC
InChIInChI=1S/C16H25BrO2/c1-5-9-18-14-8-7-13(16(17)12(3)4)11-15(14)19-10-6-2/h7-8,11-12,16H,5-6,9-10H2,1-4H3
InChIKeyNNACEFZPDJXROZ-UHFFFAOYSA-N
XLogP5.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.28
LogP ≤ 55.36
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-ethylbutyl)-1,2-dipropoxybenzene
CID 63440246
4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene
CID 63440249
4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene
CID 63440204
2-(3,4-dipropoxyphenyl)-4-methylpentan-3-amine
CID 79304005
2-(3,4-dipropoxyphenyl)pentan-3-ol
CID 79298154
N-[1-(3,4-dipropoxyphenyl)ethyl]propan-1-amine
CID 43108101
2-(3,4-dipropoxyphenyl)-4-methylpentan-3-one
CID 79304001
3-(3,4-dipropoxyphenyl)-N-methylbutan-2-amine
CID 66436778
4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene
CID 63440289
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
4-(1-bromo-2,2-difluoroethyl)-1,2-diethoxybenzene
CID 103514497
N-[1-(3,4-dipropoxyphenyl)ethyl]cyclopropanamine
CID 16777784

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene?
The IUPAC name of 4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene (CID 63440244) is 4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene.
What is the SMILES notation for 4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene?
The canonical SMILES for 4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene is CCCOc1ccc(C(Br)C(C)C)cc1OCCC.
What is the InChIKey of 4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene?
The InChIKey is NNACEFZPDJXROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2/c1-5-9-18-14-8-7-13(16(17)12(3)4)11-15(14)19-10-6-2/h7-8,11-12,16H,5-6,9-10H2,1-4H3.
What are the key properties of 4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene?
4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene has a molecular weight of 329.28 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene is sourced from PubChem (CID 63440244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).