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

C14H19ClO3 — CID 61084067

IUPAC1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(Cl)C2CC2C)c(OC)c1OC
InChIInChI=1S/C14H19ClO3/c1-8-7-10(8)12(15)9-5-6-11(16-2)14(18-4)13(9)17-3/h5-6,8,10,12H,7H2,1-4H3
InChIKeyHDKZTEUKJZCLHI-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.65
Rot. Bonds5

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

1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene (PubChem CID 61084067) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene.

Molecular Properties

Compound Name1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene
PubChem CID61084067
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(Cl)C2CC2C)c(OC)c1OC
InChIInChI=1S/C14H19ClO3/c1-8-7-10(8)12(15)9-5-6-11(16-2)14(18-4)13(9)17-3/h5-6,8,10,12H,7H2,1-4H3
InChIKeyHDKZTEUKJZCLHI-UHFFFAOYSA-N
XLogP3.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.65
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

1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene
CID 61084262
(4-methoxynaphthalen-1-yl)-(2-methylcyclopropyl)methanamine
CID 43150794
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate
CID 62226416
1-cyclopropyl-N-methyl-1-(2,3,4-trimethoxyphenyl)methanamine
CID 43589051
3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene
CID 107002853
(S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine
CID 171219387
2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
CID 63632067
[(5-fluoro-2-methoxyphenyl)-(2-methylcyclopropyl)methyl]hydrazine
CID 105234968
(1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride
CID 171160903
(2-methylfuran-3-yl)-(2,3,4-trimethoxyphenyl)methanamine
CID 43588995

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene?
The IUPAC name of 1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene (CID 61084067) is 1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene.
What is the SMILES notation for 1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene?
The canonical SMILES for 1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene is COc1ccc(C(Cl)C2CC2C)c(OC)c1OC.
What is the InChIKey of 1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene?
The InChIKey is HDKZTEUKJZCLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-8-7-10(8)12(15)9-5-6-11(16-2)14(18-4)13(9)17-3/h5-6,8,10,12H,7H2,1-4H3.
What are the key properties of 1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene?
1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene has a molecular weight of 270.76 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene is sourced from PubChem (CID 61084067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).