1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane

C19H25ClO — CID 63434953

IUPAC1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane
SMILESCOc1ccc(C)cc1C(Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25ClO/c1-12-3-4-17(21-2)16(5-12)18(20)19-9-13-6-14(10-19)8-15(7-13)11-19/h3-5,13-15,18H,6-11H2,1-2H3
InChIKeyIWNCCLDBIQTCNY-UHFFFAOYSA-N
MW304.86 g/mol
LogP5.50
Rot. Bonds3

About 1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane

1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane (PubChem CID 63434953) has the molecular formula C19H25ClO and a molecular weight of 304.86 g/mol. Its IUPAC name is 1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane.

Molecular Properties

Compound Name1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane
PubChem CID63434953
Molecular FormulaC19H25ClO
Molecular Weight304.86 g/mol
Exact Mass304.16
IUPAC Name1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane
SMILESCOc1ccc(C)cc1C(Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25ClO/c1-12-3-4-17(21-2)16(5-12)18(20)19-9-13-6-14(10-19)8-15(7-13)11-19/h3-5,13-15,18H,6-11H2,1-2H3
InChIKeyIWNCCLDBIQTCNY-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.86
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane?
The IUPAC name of 1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane (CID 63434953) is 1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane.
What is the SMILES notation for 1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane?
The canonical SMILES for 1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane is COc1ccc(C)cc1C(Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane?
The InChIKey is IWNCCLDBIQTCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO/c1-12-3-4-17(21-2)16(5-12)18(20)19-9-13-6-14(10-19)8-15(7-13)11-19/h3-5,13-15,18H,6-11H2,1-2H3.
What are the key properties of 1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane?
1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane has a molecular weight of 304.86 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane is sourced from PubChem (CID 63434953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).