1-(2-chloroethyl)-2,4,5-trimethoxybenzene

C11H15ClO3 — CID 64867522

IUPAC1-(2-chloroethyl)-2,4,5-trimethoxybenzene
SMILESCOc1cc(OC)c(OC)cc1CCCl
InChIInChI=1S/C11H15ClO3/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5H2,1-3H3
InChIKeyIEUDNFZAKXJTPZ-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.49
Rot. Bonds5

About 1-(2-chloroethyl)-2,4,5-trimethoxybenzene

1-(2-chloroethyl)-2,4,5-trimethoxybenzene (PubChem CID 64867522) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is 1-(2-chloroethyl)-2,4,5-trimethoxybenzene.

Molecular Properties

Compound Name1-(2-chloroethyl)-2,4,5-trimethoxybenzene
PubChem CID64867522
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Name1-(2-chloroethyl)-2,4,5-trimethoxybenzene
SMILESCOc1cc(OC)c(OC)cc1CCCl
InChIInChI=1S/C11H15ClO3/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5H2,1-3H3
InChIKeyIEUDNFZAKXJTPZ-UHFFFAOYSA-N
XLogP2.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.49
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-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene
CID 82469330
[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol
CID 115228309
1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene
CID 116926660
3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine
CID 123358672
2,2-dimethyl-4-(2,4,5-trimethoxyphenyl)butan-1-amine
CID 116925195
1-[3-(2,5-dimethoxy-4-methylphenyl)propyl]-2,5-dimethoxy-4-methylbenzene
CID 4096780
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
CID 82645011
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
3-(4-ethoxy-2,5-dimethoxyphenyl)propan-1-amine
CID 171474993
2-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 2163779
N-methyl-N'-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 113405170
6-(2-chloroethyl)-2,3-dimethoxynaphthalene
CID 20541850

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-2,4,5-trimethoxybenzene?
The IUPAC name of 1-(2-chloroethyl)-2,4,5-trimethoxybenzene (CID 64867522) is 1-(2-chloroethyl)-2,4,5-trimethoxybenzene.
What is the SMILES notation for 1-(2-chloroethyl)-2,4,5-trimethoxybenzene?
The canonical SMILES for 1-(2-chloroethyl)-2,4,5-trimethoxybenzene is COc1cc(OC)c(OC)cc1CCCl.
What is the InChIKey of 1-(2-chloroethyl)-2,4,5-trimethoxybenzene?
The InChIKey is IEUDNFZAKXJTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(2-chloroethyl)-2,4,5-trimethoxybenzene?
1-(2-chloroethyl)-2,4,5-trimethoxybenzene has a molecular weight of 230.69 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-2,4,5-trimethoxybenzene is sourced from PubChem (CID 64867522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).