1-chloro-2-(3-methylbutyl)cycloheptane

C12H23Cl — CID 63459310

IUPAC1-chloro-2-(3-methylbutyl)cycloheptane
SMILESCC(C)CCC1CCCCCC1Cl
InChIInChI=1S/C12H23Cl/c1-10(2)8-9-11-6-4-3-5-7-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeyJTNYTAZWZVXQEJ-UHFFFAOYSA-N
MW202.77 g/mol
LogP4.61
Rot. Bonds3

About 1-chloro-2-(3-methylbutyl)cycloheptane

1-chloro-2-(3-methylbutyl)cycloheptane (PubChem CID 63459310) has the molecular formula C12H23Cl and a molecular weight of 202.77 g/mol. Its IUPAC name is 1-chloro-2-(3-methylbutyl)cycloheptane.

Molecular Properties

Compound Name1-chloro-2-(3-methylbutyl)cycloheptane
PubChem CID63459310
Molecular FormulaC12H23Cl
Molecular Weight202.77 g/mol
Exact Mass202.15
IUPAC Name1-chloro-2-(3-methylbutyl)cycloheptane
SMILESCC(C)CCC1CCCCCC1Cl
InChIInChI=1S/C12H23Cl/c1-10(2)8-9-11-6-4-3-5-7-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeyJTNYTAZWZVXQEJ-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.77
LogP ≤ 54.61
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-(3-methylbutyl)-2-(2-methylpropyl)cyclohexane
CID 59745597
1-chloro-2-(2-propan-2-ylsulfonylethyl)cyclohexane
CID 106729081
2-[(1R,2S)-2-chlorocyclohexyl]ethanamine
CID 97304641
2-(2-chlorocyclohexyl)ethanamine
CID 53423115
1-chloro-2-(3-methylsulfonylpropyl)cycloheptane
CID 63195635
N-[[2-(3-methylbutyl)cyclopentyl]methyl]propan-2-amine
CID 81034843
2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol
CID 58242222
1,2-bis(2-methylpropyl)cycloheptane
CID 175310859
1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexane
CID 112591275
N-cyclopropyl-2-(3-methylbutyl)cyclopentan-1-amine
CID 115704595
3-methylbutylcyclobutane;3-methylbutylcycloheptane;3-methylbutylcyclohexane;3-methylbutylcyclopentane;3-methylbutylcyclopropane;2-methylpropylcyclobutane;2-methylpropylcycloheptane;2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159602512
2-(3-methylbutyl)-N-propylcyclopentan-1-amine
CID 61381970

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-methylbutyl)cycloheptane?
The IUPAC name of 1-chloro-2-(3-methylbutyl)cycloheptane (CID 63459310) is 1-chloro-2-(3-methylbutyl)cycloheptane.
What is the SMILES notation for 1-chloro-2-(3-methylbutyl)cycloheptane?
The canonical SMILES for 1-chloro-2-(3-methylbutyl)cycloheptane is CC(C)CCC1CCCCCC1Cl.
What is the InChIKey of 1-chloro-2-(3-methylbutyl)cycloheptane?
The InChIKey is JTNYTAZWZVXQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Cl/c1-10(2)8-9-11-6-4-3-5-7-12(11)13/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-chloro-2-(3-methylbutyl)cycloheptane?
1-chloro-2-(3-methylbutyl)cycloheptane has a molecular weight of 202.77 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-methylbutyl)cycloheptane is sourced from PubChem (CID 63459310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).