1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane

C13H25Br — CID 79298349

IUPAC1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane
SMILESCCC1CCCC(C(Br)C(C)C)CC1
InChIInChI=1S/C13H25Br/c1-4-11-6-5-7-12(9-8-11)13(14)10(2)3/h10-13H,4-9H2,1-3H3
InChIKeyJAIYDYWQXDWKTI-UHFFFAOYSA-N
MW261.25 g/mol
LogP5.01
Rot. Bonds3

About 1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane

1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane (PubChem CID 79298349) has the molecular formula C13H25Br and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane.

Molecular Properties

Compound Name1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane
PubChem CID79298349
Molecular FormulaC13H25Br
Molecular Weight261.25 g/mol
Exact Mass260.11
IUPAC Name1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane
SMILESCCC1CCCC(C(Br)C(C)C)CC1
InChIInChI=1S/C13H25Br/c1-4-11-6-5-7-12(9-8-11)13(14)10(2)3/h10-13H,4-9H2,1-3H3
InChIKeyJAIYDYWQXDWKTI-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.25
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-bromo-2-methylpropyl)-4-ethylcyclohexane
CID 79298120
1-(4-ethylcycloheptyl)-2-methylpropan-1-amine
CID 79298507
(1-bromo-2-methylpropyl)cyclododecane
CID 79298781
N-ethyl-1-(4-ethylcycloheptyl)-2-methylpropan-1-amine
CID 79298525
1-ethyl-4-propan-2-ylcyclohexane;propan-2-ylcycloheptane;propan-2-ylcyclopentane
CID 159304571
1-(1-bromoethyl)-3-ethylcyclopentane
CID 66470468
1-(3-ethylcyclohexyl)-1-(4-ethylcyclohexyl)-N-methylmethanamine
CID 65394157
ethylcyclobutane;methanamine
CID 175532329
cyclopropane;ethylcyclobutane;propane
CID 142456817
N-(1-cyclohexylethyl)-4-ethylcycloheptan-1-amine
CID 65083125
cyclooctyl-(4-ethylcyclohexyl)methanol
CID 80602985
cyclohexyl-(4-ethylcyclohexyl)methanol
CID 64749927

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane?
The IUPAC name of 1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane (CID 79298349) is 1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane.
What is the SMILES notation for 1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane?
The canonical SMILES for 1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane is CCC1CCCC(C(Br)C(C)C)CC1.
What is the InChIKey of 1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane?
The InChIKey is JAIYDYWQXDWKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Br/c1-4-11-6-5-7-12(9-8-11)13(14)10(2)3/h10-13H,4-9H2,1-3H3.
What are the key properties of 1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane?
1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane has a molecular weight of 261.25 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-methylpropyl)-4-ethylcycloheptane is sourced from PubChem (CID 79298349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).