1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene

C16H23BrO — CID 114523093

IUPAC1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene
SMILESCC(C)(C)C(Br)CCc1cccc(OC2CC2)c1
InChIInChI=1S/C16H23BrO/c1-16(2,3)15(17)10-7-12-5-4-6-14(11-12)18-13-8-9-13/h4-6,11,13,15H,7-10H2,1-3H3
InChIKeyVFOCAIBYPLTHFB-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.97
Rot. Bonds5

About 1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene

1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene (PubChem CID 114523093) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene.

Molecular Properties

Compound Name1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene
PubChem CID114523093
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene
SMILESCC(C)(C)C(Br)CCc1cccc(OC2CC2)c1
InChIInChI=1S/C16H23BrO/c1-16(2,3)15(17)10-7-12-5-4-6-14(11-12)18-13-8-9-13/h4-6,11,13,15H,7-10H2,1-3H3
InChIKeyVFOCAIBYPLTHFB-UHFFFAOYSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylpentyl)-3-cyclopropyloxybenzene
CID 114523075
4-(3-cyclopropyloxyphenyl)butan-2-amine
CID 114522923
3-(3-cyclopropyloxyphenyl)-N-methyl-1-phenylpropan-1-amine
CID 114522988
(3-cyclopropyloxyphenyl)methanol
CID 57336629
3-(3-cyclopropyloxyphenyl)-2-methylpropan-1-amine
CID 114522991
1-(3-cyclopropyloxyphenyl)-3-phenylpropan-1-amine
CID 114521595
2-(3-cyclopentyloxyphenyl)ethanamine;hydrochloride
CID 155896532
3-(3-cyclobutyloxyphenyl)propan-1-ol
CID 117294966
3-(3-cyclobutyloxyphenyl)propan-1-amine
CID 117294096
1-cyclopropyl-3-(3-cyclopropyloxyphenyl)propan-1-one
CID 114522899
(3-ethylphenoxy)cyclooctane
CID 91220327
N-[(3-cyclohexyloxyphenyl)methyl]-2-methylpropan-2-amine
CID 55148555

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene?
The IUPAC name of 1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene (CID 114523093) is 1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene.
What is the SMILES notation for 1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene?
The canonical SMILES for 1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene is CC(C)(C)C(Br)CCc1cccc(OC2CC2)c1.
What is the InChIKey of 1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene?
The InChIKey is VFOCAIBYPLTHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-16(2,3)15(17)10-7-12-5-4-6-14(11-12)18-13-8-9-13/h4-6,11,13,15H,7-10H2,1-3H3.
What are the key properties of 1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene?
1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene has a molecular weight of 311.26 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene is sourced from PubChem (CID 114523093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).