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

C17H27BrO2 — CID 63440204

IUPAC4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene
SMILESCCCOc1ccc(C(Br)C(C)(C)C)cc1OCCC
InChIInChI=1S/C17H27BrO2/c1-6-10-19-14-9-8-13(16(18)17(3,4)5)12-15(14)20-11-7-2/h8-9,12,16H,6-7,10-11H2,1-5H3
InChIKeyZCZSPQHWVXIADN-UHFFFAOYSA-N
MW343.31 g/mol
LogP5.75
Rot. Bonds7

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

4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene (PubChem CID 63440204) has the molecular formula C17H27BrO2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene.

Molecular Properties

Compound Name4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene
PubChem CID63440204
Molecular FormulaC17H27BrO2
Molecular Weight343.31 g/mol
Exact Mass342.12
IUPAC Name4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene
SMILESCCCOc1ccc(C(Br)C(C)(C)C)cc1OCCC
InChIInChI=1S/C17H27BrO2/c1-6-10-19-14-9-8-13(16(18)17(3,4)5)12-15(14)20-11-7-2/h8-9,12,16H,6-7,10-11H2,1-5H3
InChIKeyZCZSPQHWVXIADN-UHFFFAOYSA-N
XLogP5.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 55.75
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-ethylbutyl)-1,2-dipropoxybenzene
CID 63440246
4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene
CID 63440249
2-(3,4-dipropoxyphenyl)-4-methylpentan-3-amine
CID 79304005
4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene
CID 63440289
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-hex-5-en-3-yl-1,2-dipropoxybenzene
CID 83932033
4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene
CID 79660552
2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one
CID 63385990

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene?
The IUPAC name of 4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene (CID 63440204) is 4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene.
What is the SMILES notation for 4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene?
The canonical SMILES for 4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene is CCCOc1ccc(C(Br)C(C)(C)C)cc1OCCC.
What is the InChIKey of 4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene?
The InChIKey is ZCZSPQHWVXIADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO2/c1-6-10-19-14-9-8-13(16(18)17(3,4)5)12-15(14)20-11-7-2/h8-9,12,16H,6-7,10-11H2,1-5H3.
What are the key properties of 4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene?
4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene has a molecular weight of 343.31 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene is sourced from PubChem (CID 63440204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).