[1-chloro-2-(2-methylphenyl)ethyl]cycloheptane

C16H23Cl — CID 63543365

IUPAC[1-chloro-2-(2-methylphenyl)ethyl]cycloheptane
SMILESCc1ccccc1CC(Cl)C1CCCCCC1
InChIInChI=1S/C16H23Cl/c1-13-8-6-7-11-15(13)12-16(17)14-9-4-2-3-5-10-14/h6-8,11,14,16H,2-5,9-10,12H2,1H3
InChIKeyIHCDDMUYFQFWFB-UHFFFAOYSA-N
MW250.81 g/mol
LogP5.12
Rot. Bonds3

About [1-chloro-2-(2-methylphenyl)ethyl]cycloheptane

[1-chloro-2-(2-methylphenyl)ethyl]cycloheptane (PubChem CID 63543365) has the molecular formula C16H23Cl and a molecular weight of 250.81 g/mol. Its IUPAC name is [1-chloro-2-(2-methylphenyl)ethyl]cycloheptane.

Molecular Properties

Compound Name[1-chloro-2-(2-methylphenyl)ethyl]cycloheptane
PubChem CID63543365
Molecular FormulaC16H23Cl
Molecular Weight250.81 g/mol
Exact Mass250.15
IUPAC Name[1-chloro-2-(2-methylphenyl)ethyl]cycloheptane
SMILESCc1ccccc1CC(Cl)C1CCCCCC1
InChIInChI=1S/C16H23Cl/c1-13-8-6-7-11-15(13)12-16(17)14-9-4-2-3-5-10-14/h6-8,11,14,16H,2-5,9-10,12H2,1H3
InChIKeyIHCDDMUYFQFWFB-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.81
LogP ≤ 55.12
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-(2-chloro-2-cyclohexylethyl)-2-methylbenzene
CID 63542153
1-(2-chloro-2-cyclopropylethyl)-2-methylbenzene
CID 63015916
1-(2-chloro-2-cyclopentylethyl)-2-methoxybenzene
CID 63017211
(1-chloro-2-phenylethyl)cycloheptane
CID 63542336
1-(2-chloro-4-cyclohexylbutyl)-2-methylbenzene
CID 55224451
1-cycloheptyl-3-(2-methylphenyl)propan-2-ol
CID 114458939
N-[2-cyclopentyl-3-(2-methylphenyl)propyl]-2-methylpropan-2-amine
CID 82932886
1-cyclohexyl-1-ethoxy-N-methyl-3-(2-methylphenyl)propan-2-amine
CID 116772204
1-(2-cyclopropylbutyl)-2-methylbenzene
CID 163903555
3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine
CID 139662063
1-[1-(dimethylamino)cycloheptyl]-2-(2-methylphenyl)ethanol
CID 79074275
2-(2-methylphenyl)-1-(oxan-3-yl)ethanol
CID 63013338

Frequently Asked Questions

What is the IUPAC name of [1-chloro-2-(2-methylphenyl)ethyl]cycloheptane?
The IUPAC name of [1-chloro-2-(2-methylphenyl)ethyl]cycloheptane (CID 63543365) is [1-chloro-2-(2-methylphenyl)ethyl]cycloheptane.
What is the SMILES notation for [1-chloro-2-(2-methylphenyl)ethyl]cycloheptane?
The canonical SMILES for [1-chloro-2-(2-methylphenyl)ethyl]cycloheptane is Cc1ccccc1CC(Cl)C1CCCCCC1.
What is the InChIKey of [1-chloro-2-(2-methylphenyl)ethyl]cycloheptane?
The InChIKey is IHCDDMUYFQFWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl/c1-13-8-6-7-11-15(13)12-16(17)14-9-4-2-3-5-10-14/h6-8,11,14,16H,2-5,9-10,12H2,1H3.
What are the key properties of [1-chloro-2-(2-methylphenyl)ethyl]cycloheptane?
[1-chloro-2-(2-methylphenyl)ethyl]cycloheptane has a molecular weight of 250.81 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-2-(2-methylphenyl)ethyl]cycloheptane is sourced from PubChem (CID 63543365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).