1-chloro-3-(2,2-dimethoxypropyl)benzene

C11H15ClO2 — CID 102600712

IUPAC1-chloro-3-(2,2-dimethoxypropyl)benzene
SMILESCOC(C)(Cc1cccc(Cl)c1)OC
InChIInChI=1S/C11H15ClO2/c1-11(13-2,14-3)8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3
InChIKeyMQQLCAXDBFIYGL-UHFFFAOYSA-N
MW214.69 g/mol
LogP2.89
Rot. Bonds4

About 1-chloro-3-(2,2-dimethoxypropyl)benzene

1-chloro-3-(2,2-dimethoxypropyl)benzene (PubChem CID 102600712) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is 1-chloro-3-(2,2-dimethoxypropyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2,2-dimethoxypropyl)benzene
PubChem CID102600712
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name1-chloro-3-(2,2-dimethoxypropyl)benzene
SMILESCOC(C)(Cc1cccc(Cl)c1)OC
InChIInChI=1S/C11H15ClO2/c1-11(13-2,14-3)8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3
InChIKeyMQQLCAXDBFIYGL-UHFFFAOYSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 54491677
N-[(3-chlorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
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1-(3-chlorophenyl)-2-cyclopropylpropan-2-ol
CID 60798785
4-(3-chlorophenyl)-2-methoxy-2-methylbutan-1-ol
CID 105486089
1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene
CID 66047818
1-(3-chlorophenyl)-3-(3-fluorophenyl)-2-methylpropan-2-amine
CID 114834017
1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene
CID 175221964
1-(3-chlorophenyl)-2,3-dimethylpentan-2-amine
CID 60919276
1-(3-chlorophenyl)-N-methoxymethanamine
CID 60702249
1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
CID 45377271
3-(3-chlorophenyl)-2-hydrazinyl-2-methylpropanenitrile
CID 82126720
(2R)-3-amino-2-[(3-chlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 12013692

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,2-dimethoxypropyl)benzene?
The IUPAC name of 1-chloro-3-(2,2-dimethoxypropyl)benzene (CID 102600712) is 1-chloro-3-(2,2-dimethoxypropyl)benzene.
What is the SMILES notation for 1-chloro-3-(2,2-dimethoxypropyl)benzene?
The canonical SMILES for 1-chloro-3-(2,2-dimethoxypropyl)benzene is COC(C)(Cc1cccc(Cl)c1)OC.
What is the InChIKey of 1-chloro-3-(2,2-dimethoxypropyl)benzene?
The InChIKey is MQQLCAXDBFIYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-11(13-2,14-3)8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3.
What are the key properties of 1-chloro-3-(2,2-dimethoxypropyl)benzene?
1-chloro-3-(2,2-dimethoxypropyl)benzene has a molecular weight of 214.69 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,2-dimethoxypropyl)benzene is sourced from PubChem (CID 102600712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).