1-chloro-4-(3-methylbutan-2-yl)benzene;ethane

C13H21Cl — CID 166470462

IUPAC1-chloro-4-(3-methylbutan-2-yl)benzene;ethane
SMILESCC.CC(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C11H15Cl.C2H6/c1-8(2)9(3)10-4-6-11(12)7-5-10;1-2/h4-9H,1-3H3;1-2H3
InChIKeyXRDIKSPHQYEVCR-UHFFFAOYSA-N
MW212.76 g/mol
LogP5.13
Rot. Bonds2

About 1-chloro-4-(3-methylbutan-2-yl)benzene;ethane

1-chloro-4-(3-methylbutan-2-yl)benzene;ethane (PubChem CID 166470462) has the molecular formula C13H21Cl and a molecular weight of 212.76 g/mol. Its IUPAC name is 1-chloro-4-(3-methylbutan-2-yl)benzene;ethane.

Molecular Properties

Compound Name1-chloro-4-(3-methylbutan-2-yl)benzene;ethane
PubChem CID166470462
Molecular FormulaC13H21Cl
Molecular Weight212.76 g/mol
Exact Mass212.13
IUPAC Name1-chloro-4-(3-methylbutan-2-yl)benzene;ethane
SMILESCC.CC(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C11H15Cl.C2H6/c1-8(2)9(3)10-4-6-11(12)7-5-10;1-2/h4-9H,1-3H3;1-2H3
InChIKeyXRDIKSPHQYEVCR-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.76
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 18541873
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1,3-dichloro-5-(3-methylbutan-2-yl)benzene
CID 59591228
3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
CID 11557749
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-chloro-4-(1-propan-2-yloxyethyl)benzene;ethane
CID 144923425
1-chloro-4-(2-methyl-1-phenylpropyl)benzene
CID 22890486
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
2-(4-chlorophenyl)hexan-3-ol
CID 83051446
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 131000817

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-methylbutan-2-yl)benzene;ethane?
The IUPAC name of 1-chloro-4-(3-methylbutan-2-yl)benzene;ethane (CID 166470462) is 1-chloro-4-(3-methylbutan-2-yl)benzene;ethane.
What is the SMILES notation for 1-chloro-4-(3-methylbutan-2-yl)benzene;ethane?
The canonical SMILES for 1-chloro-4-(3-methylbutan-2-yl)benzene;ethane is CC.CC(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(3-methylbutan-2-yl)benzene;ethane?
The InChIKey is XRDIKSPHQYEVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl.C2H6/c1-8(2)9(3)10-4-6-11(12)7-5-10;1-2/h4-9H,1-3H3;1-2H3.
What are the key properties of 1-chloro-4-(3-methylbutan-2-yl)benzene;ethane?
1-chloro-4-(3-methylbutan-2-yl)benzene;ethane has a molecular weight of 212.76 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-methylbutan-2-yl)benzene;ethane is sourced from PubChem (CID 166470462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).