2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene

C17H25ClO3 — CID 106828424

IUPAC2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Cl)C2(C)CCCCC2)c(OC)c1
InChIInChI=1S/C17H25ClO3/c1-17(8-6-5-7-9-17)16(18)15-13(20-3)10-12(19-2)11-14(15)21-4/h10-11,16H,5-9H2,1-4H3
InChIKeyFMNFCRRKZKBJID-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.96
Rot. Bonds5

About 2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene

2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene (PubChem CID 106828424) has the molecular formula C17H25ClO3 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene
PubChem CID106828424
Molecular FormulaC17H25ClO3
Molecular Weight312.84 g/mol
Exact Mass312.15
IUPAC Name2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Cl)C2(C)CCCCC2)c(OC)c1
InChIInChI=1S/C17H25ClO3/c1-17(8-6-5-7-9-17)16(18)15-13(20-3)10-12(19-2)11-14(15)21-4/h10-11,16H,5-9H2,1-4H3
InChIKeyFMNFCRRKZKBJID-UHFFFAOYSA-N
XLogP4.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethoxyphenyl)-(1-methylcyclohexyl)methanol
CID 106830959
2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene
CID 61086161
(2,5-dimethoxyphenyl)-(1-methylcyclohexyl)methanol
CID 106828269
N-[(2-methoxy-4,6-dimethylphenyl)-(1-methylcyclohexyl)methyl]ethanamine
CID 106830788
(2-chloro-4,5-dimethoxyphenyl)-(1-methylcyclohexyl)methanol
CID 106828309
2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene
CID 168916552
2-[bis(2,4-dimethoxy-6-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 91355849
2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone
CID 62224814
(2,4-dimethoxyphenyl)-(1-methoxycyclohexyl)methanamine
CID 116762780
N-[(2,5-dichloro-4-methoxyphenyl)-(1-methylcyclohexyl)methyl]ethanamine
CID 106827158
1-(2-fluoro-4,6-dimethoxyphenyl)cyclohexan-1-amine
CID 117386080
1-chloro-1-(2,4-dimethoxy-6-methylphenyl)-N-methylmethanamine
CID 116962144

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene (CID 106828424) is 2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(C(Cl)C2(C)CCCCC2)c(OC)c1.
What is the InChIKey of 2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene?
The InChIKey is FMNFCRRKZKBJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO3/c1-17(8-6-5-7-9-17)16(18)15-13(20-3)10-12(19-2)11-14(15)21-4/h10-11,16H,5-9H2,1-4H3.
What are the key properties of 2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene?
2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene has a molecular weight of 312.84 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(1-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 106828424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).