1-[chloro(2-cyclohexylethoxy)methyl]adamantane

C19H31ClO — CID 89305039

IUPAC1-[chloro(2-cyclohexylethoxy)methyl]adamantane
SMILESClC(OCCC1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H31ClO/c20-18(21-7-6-14-4-2-1-3-5-14)19-11-15-8-16(12-19)10-17(9-15)13-19/h14-18H,1-13H2
InChIKeyUFMSEBQMIPWCPE-UHFFFAOYSA-N
MW310.91 g/mol
LogP5.75
Rot. Bonds5

About 1-[chloro(2-cyclohexylethoxy)methyl]adamantane

1-[chloro(2-cyclohexylethoxy)methyl]adamantane (PubChem CID 89305039) has the molecular formula C19H31ClO and a molecular weight of 310.91 g/mol. Its IUPAC name is 1-[chloro(2-cyclohexylethoxy)methyl]adamantane.

Molecular Properties

Compound Name1-[chloro(2-cyclohexylethoxy)methyl]adamantane
PubChem CID89305039
Molecular FormulaC19H31ClO
Molecular Weight310.91 g/mol
Exact Mass310.21
IUPAC Name1-[chloro(2-cyclohexylethoxy)methyl]adamantane
SMILESClC(OCCC1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H31ClO/c20-18(21-7-6-14-4-2-1-3-5-14)19-11-15-8-16(12-19)10-17(9-15)13-19/h14-18H,1-13H2
InChIKeyUFMSEBQMIPWCPE-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.91
LogP ≤ 55.75
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

2-propan-2-yloxyethylcycloheptane
CID 123201160
1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane
CID 123755292
N-[1-(1-adamantyl)ethyl]-3-cyclopentylpropan-1-amine
CID 106008374
1-(1-adamantyl)-2-cycloheptyloxyethanol
CID 63466841
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane
CID 159180214
[1-(1-adamantyl)-2-cyclohexylethyl]hydrazine
CID 105214427
1-(1-adamantyl)-2-cyclohexyl-N-methylethanamine
CID 63416108
N-(cyclopentylmethyl)adamantan-1-amine
CID 61345167
2-cyclohexylethyl carbonochloridate
CID 19994353
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene
CID 157125767
1-(1-adamantyl)-2-cyclobutylethanamine
CID 65457441
4-(2-cyclohexylethoxy)hexan-3-ol
CID 143882427

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(2-cyclohexylethoxy)methyl]adamantane?
The IUPAC name of 1-[chloro(2-cyclohexylethoxy)methyl]adamantane (CID 89305039) is 1-[chloro(2-cyclohexylethoxy)methyl]adamantane.
What is the SMILES notation for 1-[chloro(2-cyclohexylethoxy)methyl]adamantane?
The canonical SMILES for 1-[chloro(2-cyclohexylethoxy)methyl]adamantane is ClC(OCCC1CCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[chloro(2-cyclohexylethoxy)methyl]adamantane?
The InChIKey is UFMSEBQMIPWCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClO/c20-18(21-7-6-14-4-2-1-3-5-14)19-11-15-8-16(12-19)10-17(9-15)13-19/h14-18H,1-13H2.
What are the key properties of 1-[chloro(2-cyclohexylethoxy)methyl]adamantane?
1-[chloro(2-cyclohexylethoxy)methyl]adamantane has a molecular weight of 310.91 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(2-cyclohexylethoxy)methyl]adamantane is sourced from PubChem (CID 89305039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).