1-chloro-4-(diethoxymethyl)-2-methylbenzene

C12H17ClO2 — CID 146004660

IUPAC1-chloro-4-(diethoxymethyl)-2-methylbenzene
SMILESCCOC(OCC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H17ClO2/c1-4-14-12(15-5-2)10-6-7-11(13)9(3)8-10/h6-8,12H,4-5H2,1-3H3
InChIKeyTWAPMASSMKHOOP-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.72
Rot. Bonds5

About 1-chloro-4-(diethoxymethyl)-2-methylbenzene

1-chloro-4-(diethoxymethyl)-2-methylbenzene (PubChem CID 146004660) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-chloro-4-(diethoxymethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-(diethoxymethyl)-2-methylbenzene
PubChem CID146004660
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-chloro-4-(diethoxymethyl)-2-methylbenzene
SMILESCCOC(OCC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H17ClO2/c1-4-14-12(15-5-2)10-6-7-11(13)9(3)8-10/h6-8,12H,4-5H2,1-3H3
InChIKeyTWAPMASSMKHOOP-UHFFFAOYSA-N
XLogP3.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(diethoxymethyl)-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-3-methylphenyl)propan-1-amine
CID 15594744
3-chloro-6-(diethoxymethyl)-1-benzothiophene
CID 91756094
(R)-(4-chloro-3-methylphenyl)-diethoxyphosphorylmethanamine
CID 171192335
1-(4-chloro-3-methylphenyl)-N-ethylethanamine
CID 115781009
1-(4-chloro-3-methylphenyl)ethane-1,2-diamine
CID 55274034
(1S)-1-(4-chloro-3-methylphenyl)pentan-1-amine
CID 171231485
(4-chloro-3-methylphenyl)-(2-ethoxyphenyl)methanol
CID 115795759
1-(4-chloro-3-methylphenyl)but-3-en-1-ol
CID 2757692
1-(4-chloro-3-methylphenyl)hexan-1-ol
CID 115784456
(1S)-2-amino-1-(4-chloro-3-methylphenyl)ethanol
CID 95944344
(2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile
CID 130685286
N-[1-(4-chloro-3-methylphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 105013219

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(diethoxymethyl)-2-methylbenzene?
The IUPAC name of 1-chloro-4-(diethoxymethyl)-2-methylbenzene (CID 146004660) is 1-chloro-4-(diethoxymethyl)-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-(diethoxymethyl)-2-methylbenzene?
The canonical SMILES for 1-chloro-4-(diethoxymethyl)-2-methylbenzene is CCOC(OCC)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-chloro-4-(diethoxymethyl)-2-methylbenzene?
The InChIKey is TWAPMASSMKHOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-4-14-12(15-5-2)10-6-7-11(13)9(3)8-10/h6-8,12H,4-5H2,1-3H3.
What are the key properties of 1-chloro-4-(diethoxymethyl)-2-methylbenzene?
1-chloro-4-(diethoxymethyl)-2-methylbenzene has a molecular weight of 228.72 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(diethoxymethyl)-2-methylbenzene is sourced from PubChem (CID 146004660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).