1-(2-chloroethyl)-4-(2-methylpropoxy)benzene

C12H17ClO — CID 96658060

IUPAC1-(2-chloroethyl)-4-(2-methylpropoxy)benzene
SMILESCC(C)COc1ccc(CCCl)cc1
InChIInChI=1S/C12H17ClO/c1-10(2)9-14-12-5-3-11(4-6-12)7-8-13/h3-6,10H,7-9H2,1-2H3
InChIKeyLWCLEFBHUJLBMT-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.50
Rot. Bonds5

About 1-(2-chloroethyl)-4-(2-methylpropoxy)benzene

1-(2-chloroethyl)-4-(2-methylpropoxy)benzene (PubChem CID 96658060) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(2-methylpropoxy)benzene
PubChem CID96658060
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name1-(2-chloroethyl)-4-(2-methylpropoxy)benzene
SMILESCC(C)COc1ccc(CCCl)cc1
InChIInChI=1S/C12H17ClO/c1-10(2)9-14-12-5-3-11(4-6-12)7-8-13/h3-6,10H,7-9H2,1-2H3
InChIKeyLWCLEFBHUJLBMT-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(2-chloroethyl)-4-(2-methylpropoxy)benzene 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

2-[4-(2-methylpropoxy)phenyl]ethanethiol
CID 95441132
4-[4-(2-methylpropoxy)phenyl]butanoic acid
CID 82050407
1-[(2R)-2-methylbutyl]-4-(2-methylpropoxy)benzene
CID 144625021
3-[4-(2-methylpropoxy)phenyl]propanehydrazide
CID 164513636
1-[4-(chloromethyl)phenoxy]propan-2-ol
CID 134374781
2-methyl-1-[4-(2-methylpropoxy)phenyl]propan-2-amine
CID 95444849
1-[2-[4-(2-methylpropoxy)phenyl]ethyl]piperazine
CID 82263292
2-[4-(2-methylpropoxy)phenyl]propan-2-amine
CID 50988085
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
CID 57430093
N-[(4-fluorophenyl)methyl]-1-[4-(2-methylpropoxy)phenyl]methanamine
CID 39389632
1-[2-(2-methylpropoxy)ethoxy]-4-propylbenzene
CID 134183971

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(2-methylpropoxy)benzene?
The IUPAC name of 1-(2-chloroethyl)-4-(2-methylpropoxy)benzene (CID 96658060) is 1-(2-chloroethyl)-4-(2-methylpropoxy)benzene.
What is the SMILES notation for 1-(2-chloroethyl)-4-(2-methylpropoxy)benzene?
The canonical SMILES for 1-(2-chloroethyl)-4-(2-methylpropoxy)benzene is CC(C)COc1ccc(CCCl)cc1.
What is the InChIKey of 1-(2-chloroethyl)-4-(2-methylpropoxy)benzene?
The InChIKey is LWCLEFBHUJLBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-10(2)9-14-12-5-3-11(4-6-12)7-8-13/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-(2-chloroethyl)-4-(2-methylpropoxy)benzene?
1-(2-chloroethyl)-4-(2-methylpropoxy)benzene has a molecular weight of 212.72 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(2-methylpropoxy)benzene is sourced from PubChem (CID 96658060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).