1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene

C15H21ClO — CID 64737672

IUPAC1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene
SMILESCC1CC(C)CC(Oc2ccc(CCl)cc2)C1
InChIInChI=1S/C15H21ClO/c1-11-7-12(2)9-15(8-11)17-14-5-3-13(10-16)4-6-14/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeySHAATJYHNMUPHX-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.63
Rot. Bonds3

About 1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene

1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene (PubChem CID 64737672) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene
PubChem CID64737672
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene
SMILESCC1CC(C)CC(Oc2ccc(CCl)cc2)C1
InChIInChI=1S/C15H21ClO/c1-11-7-12(2)9-15(8-11)17-14-5-3-13(10-16)4-6-14/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeySHAATJYHNMUPHX-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.63
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-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene?
The IUPAC name of 1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene (CID 64737672) is 1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene.
What is the SMILES notation for 1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene?
The canonical SMILES for 1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene is CC1CC(C)CC(Oc2ccc(CCl)cc2)C1.
What is the InChIKey of 1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene?
The InChIKey is SHAATJYHNMUPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-11-7-12(2)9-15(8-11)17-14-5-3-13(10-16)4-6-14/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of 1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene?
1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene has a molecular weight of 252.78 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene is sourced from PubChem (CID 64737672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).