1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene

C15H21ClO3 — CID 61084262

IUPAC1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(Cl)C2CCCC2)c(OC)c1OC
InChIInChI=1S/C15H21ClO3/c1-17-12-9-8-11(14(18-2)15(12)19-3)13(16)10-6-4-5-7-10/h8-10,13H,4-7H2,1-3H3
InChIKeyJFHVHQNZJJTQEZ-UHFFFAOYSA-N
MW284.78 g/mol
LogP4.18
Rot. Bonds5

About 1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene

1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene (PubChem CID 61084262) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is 1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene.

Molecular Properties

Compound Name1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene
PubChem CID61084262
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(Cl)C2CCCC2)c(OC)c1OC
InChIInChI=1S/C15H21ClO3/c1-17-12-9-8-11(14(18-2)15(12)19-3)13(16)10-6-4-5-7-10/h8-10,13H,4-7H2,1-3H3
InChIKeyJFHVHQNZJJTQEZ-UHFFFAOYSA-N
XLogP4.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 54.18
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

(S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine
CID 171219387
1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene
CID 61084067
1-cyclohexyl-N-methyl-1-(2,3,4-trimethoxyphenyl)methanamine
CID 43589052
(1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride
CID 171160903
(R)-(2-chloro-3,4-dimethoxyphenyl)-cyclohexylmethanamine
CID 171202015
1-[(S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 171273819
1-cyclopropyl-N-methyl-1-(2,3,4-trimethoxyphenyl)methanamine
CID 43589051
(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171267308
(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171261620
[chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane
CID 65020691
[chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane
CID 55200253
(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
CID 171261616

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene?
The IUPAC name of 1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene (CID 61084262) is 1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene.
What is the SMILES notation for 1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene?
The canonical SMILES for 1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene is COc1ccc(C(Cl)C2CCCC2)c(OC)c1OC.
What is the InChIKey of 1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene?
The InChIKey is JFHVHQNZJJTQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-17-12-9-8-11(14(18-2)15(12)19-3)13(16)10-6-4-5-7-10/h8-10,13H,4-7H2,1-3H3.
What are the key properties of 1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene?
1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene has a molecular weight of 284.78 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene is sourced from PubChem (CID 61084262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).