[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene

C18H27BrO — CID 65016054

IUPAC[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene
SMILESCC1CC(OCC(CBr)c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C18H27BrO/c1-14-9-17(11-18(2,3)10-14)20-13-16(12-19)15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3
InChIKeyJKIHHAMZGUNTBY-UHFFFAOYSA-N
MW339.32 g/mol
LogP5.40
Rot. Bonds5

About [1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene

[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene (PubChem CID 65016054) has the molecular formula C18H27BrO and a molecular weight of 339.32 g/mol. Its IUPAC name is [1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene.

Molecular Properties

Compound Name[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene
PubChem CID65016054
Molecular FormulaC18H27BrO
Molecular Weight339.32 g/mol
Exact Mass338.12
IUPAC Name[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene
SMILESCC1CC(OCC(CBr)c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C18H27BrO/c1-14-9-17(11-18(2,3)10-14)20-13-16(12-19)15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3
InChIKeyJKIHHAMZGUNTBY-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 55.40
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

N-methyl-1-(2-methylphenyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine
CID 63475452
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087426
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493647
(2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 1220362
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2892075
1-bromo-4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzene
CID 63458050
2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide
CID 43368861
1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one
CID 43793710
3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane
CID 43165211
(2R)-2-phenyl-2-[(3,3,5-trimethylcyclohexyl)amino]ethanol
CID 103788694
1-cyclopentyl-2-(3,3,5-trimethylcyclohexyl)oxyethanamine
CID 104748909

Frequently Asked Questions

What is the IUPAC name of [1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene?
The IUPAC name of [1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene (CID 65016054) is [1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene.
What is the SMILES notation for [1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene?
The canonical SMILES for [1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene is CC1CC(OCC(CBr)c2ccccc2)CC(C)(C)C1.
What is the InChIKey of [1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene?
The InChIKey is JKIHHAMZGUNTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO/c1-14-9-17(11-18(2,3)10-14)20-13-16(12-19)15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3.
What are the key properties of [1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene?
[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene has a molecular weight of 339.32 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene is sourced from PubChem (CID 65016054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).