2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene

C17H24Br2O — CID 106828645

IUPAC2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Br)C2(C)CCCCC2)cc1Br
InChIInChI=1S/C17H24Br2O/c1-3-11-20-15-8-7-13(12-14(15)18)16(19)17(2)9-5-4-6-10-17/h7-8,12,16H,3-6,9-11H2,1-2H3
InChIKeyZFZGMFZJPWAYFK-UHFFFAOYSA-N
MW404.19 g/mol
LogP6.64
Rot. Bonds5

About 2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene

2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene (PubChem CID 106828645) has the molecular formula C17H24Br2O and a molecular weight of 404.19 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene
PubChem CID106828645
Molecular FormulaC17H24Br2O
Molecular Weight404.19 g/mol
Exact Mass402.02
IUPAC Name2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Br)C2(C)CCCCC2)cc1Br
InChIInChI=1S/C17H24Br2O/c1-3-11-20-15-8-7-13(12-14(15)18)16(19)17(2)9-5-4-6-10-17/h7-8,12,16H,3-6,9-11H2,1-2H3
InChIKeyZFZGMFZJPWAYFK-UHFFFAOYSA-N
XLogP6.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.19
LogP ≤ 56.64
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-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106827181
2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane
CID 113438441
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
2-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1-propoxybenzene
CID 107992219
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
2-bromo-4-(1-bromononyl)-1-propoxybenzene
CID 104662164
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine
CID 104657835
2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
CID 104661944

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene?
The IUPAC name of 2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene (CID 106828645) is 2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene.
What is the SMILES notation for 2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene?
The canonical SMILES for 2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene is CCCOc1ccc(C(Br)C2(C)CCCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene?
The InChIKey is ZFZGMFZJPWAYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br2O/c1-3-11-20-15-8-7-13(12-14(15)18)16(19)17(2)9-5-4-6-10-17/h7-8,12,16H,3-6,9-11H2,1-2H3.
What are the key properties of 2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene?
2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene has a molecular weight of 404.19 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene is sourced from PubChem (CID 106828645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).