1-(3-chlorobutyl)-2-ethoxybenzene

C12H17ClO — CID 64514219

IUPAC1-(3-chlorobutyl)-2-ethoxybenzene
SMILESCCOc1ccccc1CCC(C)Cl
InChIInChI=1S/C12H17ClO/c1-3-14-12-7-5-4-6-11(12)9-8-10(2)13/h4-7,10H,3,8-9H2,1-2H3
InChIKeyVYNMLIKKDFXEJQ-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.65
Rot. Bonds5

About 1-(3-chlorobutyl)-2-ethoxybenzene

1-(3-chlorobutyl)-2-ethoxybenzene (PubChem CID 64514219) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-(3-chlorobutyl)-2-ethoxybenzene.

Molecular Properties

Compound Name1-(3-chlorobutyl)-2-ethoxybenzene
PubChem CID64514219
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name1-(3-chlorobutyl)-2-ethoxybenzene
SMILESCCOc1ccccc1CCC(C)Cl
InChIInChI=1S/C12H17ClO/c1-3-14-12-7-5-4-6-11(12)9-8-10(2)13/h4-7,10H,3,8-9H2,1-2H3
InChIKeyVYNMLIKKDFXEJQ-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chlorobutyl)-2-ethoxybenzene 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-(3-chloro-3-phenylpropyl)-2-ethoxybenzene
CID 64508912
4-(2-ethoxyphenyl)-N-ethylbutan-2-amine
CID 64504944
1-ethoxy-2-[2-[2-(2-ethoxyphenyl)ethoxy]ethyl]benzene
CID 141096945
1-decyl-2-ethoxybenzene
CID 175243335
1-(3-bromopropyl)-2-ethoxybenzene
CID 18786539
3-(2-ethoxyphenyl)propanenitrile
CID 53434291
4-chloro-N-[2-(2-ethoxyphenoxy)ethyl]pentan-1-amine
CID 106121638
(2S)-3-(2-ethoxyphenyl)-2-methylpropan-1-amine
CID 42325849
1-(2-azidoethyl)-2-ethoxybenzene
CID 150018068
2-[2-(2-ethoxyphenyl)ethyl]pyrimidin-5-amine
CID 95456172
1-[2-(2-ethoxyphenyl)ethyl]piperidine
CID 21117435
(2-ethoxyphenyl) 3-(2-ethoxyphenyl)propanoate
CID 176892707

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobutyl)-2-ethoxybenzene?
The IUPAC name of 1-(3-chlorobutyl)-2-ethoxybenzene (CID 64514219) is 1-(3-chlorobutyl)-2-ethoxybenzene.
What is the SMILES notation for 1-(3-chlorobutyl)-2-ethoxybenzene?
The canonical SMILES for 1-(3-chlorobutyl)-2-ethoxybenzene is CCOc1ccccc1CCC(C)Cl.
What is the InChIKey of 1-(3-chlorobutyl)-2-ethoxybenzene?
The InChIKey is VYNMLIKKDFXEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-3-14-12-7-5-4-6-11(12)9-8-10(2)13/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-(3-chlorobutyl)-2-ethoxybenzene?
1-(3-chlorobutyl)-2-ethoxybenzene has a molecular weight of 212.72 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobutyl)-2-ethoxybenzene is sourced from PubChem (CID 64514219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).