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

C13H17ClO3 — CID 61086161

IUPAC2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Cl)C2CC2)c(OC)c1
InChIInChI=1S/C13H17ClO3/c1-15-9-6-10(16-2)12(11(7-9)17-3)13(14)8-4-5-8/h6-8,13H,4-5H2,1-3H3
InChIKeyNXIABVMPWMVSNK-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.40
Rot. Bonds5

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

2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene (PubChem CID 61086161) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene
PubChem CID61086161
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Cl)C2CC2)c(OC)c1
InChIInChI=1S/C13H17ClO3/c1-15-9-6-10(16-2)12(11(7-9)17-3)13(14)8-4-5-8/h6-8,13H,4-5H2,1-3H3
InChIKeyNXIABVMPWMVSNK-UHFFFAOYSA-N
XLogP3.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.40
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-cyclopropyl-N-methyl-1-(2,4,6-trimethoxyphenyl)methanamine
CID 43483009
2-cyclopropyl-1-(2,4,6-trimethoxyphenyl)propan-1-amine
CID 83154373
1-[chloro(cyclopropyl)methyl]-4-methoxybenzene
CID 61081177
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263091
oxan-4-yl-(2,4,6-trimethoxyphenyl)methanamine
CID 62905832
1-[chloro(cyclopropyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865876
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-methylcyclohexyl)methyl]-1,3,5-trimethoxybenzene
CID 106828424
1-(3-chloro-3-cyclopropylpropyl)-2,4-dimethoxybenzene
CID 64507317
1-chloro-1-(2,4-dimethoxy-6-methylphenyl)-N-methylmethanamine
CID 116962144
2-hydroxy-2-(2,4,6-trimethoxyphenyl)acetamide
CID 62225648

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene (CID 61086161) is 2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(C(Cl)C2CC2)c(OC)c1.
What is the InChIKey of 2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene?
The InChIKey is NXIABVMPWMVSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-15-9-6-10(16-2)12(11(7-9)17-3)13(14)8-4-5-8/h6-8,13H,4-5H2,1-3H3.
What are the key properties of 2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene?
2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene has a molecular weight of 256.73 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(cyclopropyl)methyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 61086161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).