1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene

C18H20Cl2 — CID 63429914

IUPAC1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene
SMILESCCC(C)c1ccc(C(Cl)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20Cl2/c1-3-13(2)15-7-9-16(10-8-15)18(20)12-14-5-4-6-17(19)11-14/h4-11,13,18H,3,12H2,1-2H3
InChIKeyYGPCEDVVEPQBNC-UHFFFAOYSA-N
MW307.26 g/mol
LogP6.38
Rot. Bonds5

About 1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene

1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene (PubChem CID 63429914) has the molecular formula C18H20Cl2 and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene
PubChem CID63429914
Molecular FormulaC18H20Cl2
Molecular Weight307.26 g/mol
Exact Mass306.09
IUPAC Name1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene
SMILESCCC(C)c1ccc(C(Cl)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20Cl2/c1-3-13(2)15-7-9-16(10-8-15)18(20)12-14-5-4-6-17(19)11-14/h4-11,13,18H,3,12H2,1-2H3
InChIKeyYGPCEDVVEPQBNC-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.26
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]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

1-chloro-3-(2-chloro-2-phenylethyl)benzene
CID 4737542
1-butan-2-yl-4-[(3-chlorophenyl)methoxy]benzene
CID 103599968
4-[1-chloro-2-(3-chlorophenyl)ethyl]-1,2-dimethoxybenzene
CID 63428713
1-chloro-3-(3-chloro-2-ethylbutyl)benzene
CID 63460008
1-butan-2-yl-4-(3-chlorophenoxy)benzene
CID 90872043
[1-(3-chlorophenyl)-4-methylhexan-2-yl]hydrazine
CID 105195012
3-[1-chloro-2-(3-chlorophenyl)ethyl]pyridine
CID 63016855
1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene
CID 66048800
1-(3-chlorophenyl)pentane-2,3-diol
CID 103454691
1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea
CID 2930662
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)propan-2-yl]propan-1-amine
CID 43694879
1-(3-chlorophenyl)-N,4-dimethylhexan-2-amine
CID 62600516

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene?
The IUPAC name of 1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene (CID 63429914) is 1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene?
The canonical SMILES for 1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene is CCC(C)c1ccc(C(Cl)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene?
The InChIKey is YGPCEDVVEPQBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2/c1-3-13(2)15-7-9-16(10-8-15)18(20)12-14-5-4-6-17(19)11-14/h4-11,13,18H,3,12H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene?
1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene has a molecular weight of 307.26 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene is sourced from PubChem (CID 63429914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).