1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene

C18H27BrO2 — CID 64737684

IUPAC1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene
SMILESCCCOc1ccc(CBr)c(OC2CC(C)CC(C)C2)c1
InChIInChI=1S/C18H27BrO2/c1-4-7-20-16-6-5-15(12-19)18(11-16)21-17-9-13(2)8-14(3)10-17/h5-6,11,13-14,17H,4,7-10,12H2,1-3H3
InChIKeyMQAIAXQOWAMRAP-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.57
Rot. Bonds6

About 1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene

1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene (PubChem CID 64737684) has the molecular formula C18H27BrO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene
PubChem CID64737684
Molecular FormulaC18H27BrO2
Molecular Weight355.32 g/mol
Exact Mass354.12
IUPAC Name1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene
SMILESCCCOc1ccc(CBr)c(OC2CC(C)CC(C)C2)c1
InChIInChI=1S/C18H27BrO2/c1-4-7-20-16-6-5-15(12-19)18(11-16)21-17-9-13(2)8-14(3)10-17/h5-6,11,13-14,17H,4,7-10,12H2,1-3H3
InChIKeyMQAIAXQOWAMRAP-UHFFFAOYSA-N
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.57
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

1-(bromomethyl)-2-cyclopentyloxy-4-propoxybenzene
CID 43472484
[2-(4-methylcyclohexyl)oxy-4-propoxyphenyl]methanamine
CID 64749837
1-(bromomethyl)-2-(2-methoxyethoxy)-4-propoxybenzene
CID 43472455
(2-cyclopentyloxy-4-propoxyphenyl)methanol
CID 43472228
1-(2-cycloheptyloxy-4-propoxyphenyl)-N-methylmethanamine
CID 82927704
1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene
CID 106726532
2-[2-(oxan-4-yloxy)-4-propoxyphenyl]ethanamine
CID 63936099
1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-4-methoxybenzene
CID 64747945
1-[2-(oxan-3-yloxy)-4-propoxyphenyl]propan-2-amine
CID 107137097
2-cyclopentyloxy-4-propoxybenzoic acid
CID 43472393
2-[2-(oxan-3-yloxy)-4-propoxyphenyl]ethanamine
CID 107137083
2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole
CID 114528438

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene?
The IUPAC name of 1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene (CID 64737684) is 1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene?
The canonical SMILES for 1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene is CCCOc1ccc(CBr)c(OC2CC(C)CC(C)C2)c1.
What is the InChIKey of 1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene?
The InChIKey is MQAIAXQOWAMRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO2/c1-4-7-20-16-6-5-15(12-19)18(11-16)21-17-9-13(2)8-14(3)10-17/h5-6,11,13-14,17H,4,7-10,12H2,1-3H3.
What are the key properties of 1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene?
1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene has a molecular weight of 355.32 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-(3,5-dimethylcyclohexyl)oxy-4-propoxybenzene is sourced from PubChem (CID 64737684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).