[3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene

C17H23Br — CID 102494128

IUPAC[3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene
SMILESCC1=C(CC(Br)CCc2ccccc2)CCCC1
InChIInChI=1S/C17H23Br/c1-14-7-5-6-10-16(14)13-17(18)12-11-15-8-3-2-4-9-15/h2-4,8-9,17H,5-7,10-13H2,1H3
InChIKeyGNHJOFWDCXPNNC-UHFFFAOYSA-N
MW307.27 g/mol
LogP5.66
Rot. Bonds5

About [3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene

[3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene (PubChem CID 102494128) has the molecular formula C17H23Br and a molecular weight of 307.27 g/mol. Its IUPAC name is [3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene.

Molecular Properties

Compound Name[3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene
PubChem CID102494128
Molecular FormulaC17H23Br
Molecular Weight307.27 g/mol
Exact Mass306.10
IUPAC Name[3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene
SMILESCC1=C(CC(Br)CCc2ccccc2)CCCC1
InChIInChI=1S/C17H23Br/c1-14-7-5-6-10-16(14)13-17(18)12-11-15-8-3-2-4-9-15/h2-4,8-9,17H,5-7,10-13H2,1H3
InChIKeyGNHJOFWDCXPNNC-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.27
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-phenylbutyl)-3-methylpyridine
CID 66453126
[(3R)-3-bromohex-5-enyl]benzene
CID 125475823
1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene
CID 63531591
1-(3-bromohexyl)-4-phenylbenzene
CID 65456285
ethyl 3-bromo-5-phenylpentanoate
CID 18918606
1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene
CID 55222765
[(3S)-3-bromo-3-fluoropropyl]benzene
CID 129394816
ethene;3-methylbutylbenzene
CID 145421013
N,N-diethyl-4-phenylbutan-2-amine
CID 567866
1-[2-bromo-4-(4-methoxyphenyl)butyl]-2-methoxybenzene
CID 63543653
[1-(4-methylphenyl)-4-phenylbutan-2-yl]hydrazine
CID 105205750
N-methyl-1,5-diphenylpentan-3-amine
CID 10586995

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene?
The IUPAC name of [3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene (CID 102494128) is [3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene.
What is the SMILES notation for [3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene?
The canonical SMILES for [3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene is CC1=C(CC(Br)CCc2ccccc2)CCCC1.
What is the InChIKey of [3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene?
The InChIKey is GNHJOFWDCXPNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br/c1-14-7-5-6-10-16(14)13-17(18)12-11-15-8-3-2-4-9-15/h2-4,8-9,17H,5-7,10-13H2,1H3.
What are the key properties of [3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene?
[3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene has a molecular weight of 307.27 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2-methylcyclohexen-1-yl)butyl]benzene is sourced from PubChem (CID 102494128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).