1-chloro-4-(2-methylbut-3-enyl)benzene

C11H13Cl — CID 83931184

IUPAC1-chloro-4-(2-methylbut-3-enyl)benzene
SMILESC=CC(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H13Cl/c1-3-9(2)8-10-4-6-11(12)7-5-10/h3-7,9H,1,8H2,2H3
InChIKeyNFUNEZDNLBCWHX-UHFFFAOYSA-N
MW180.68 g/mol
LogP3.70
Rot. Bonds3

About 1-chloro-4-(2-methylbut-3-enyl)benzene

1-chloro-4-(2-methylbut-3-enyl)benzene (PubChem CID 83931184) has the molecular formula C11H13Cl and a molecular weight of 180.68 g/mol. Its IUPAC name is 1-chloro-4-(2-methylbut-3-enyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-methylbut-3-enyl)benzene
PubChem CID83931184
Molecular FormulaC11H13Cl
Molecular Weight180.68 g/mol
Exact Mass180.07
IUPAC Name1-chloro-4-(2-methylbut-3-enyl)benzene
SMILESC=CC(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H13Cl/c1-3-9(2)8-10-4-6-11(12)7-5-10/h3-7,9H,1,8H2,2H3
InChIKeyNFUNEZDNLBCWHX-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.68
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloro-5-(2-methylbut-3-enyl)benzene
CID 83924853
N-[1-(4-chlorophenyl)propan-2-yl]but-3-en-2-amine
CID 115898593
1-butyl-4-(2-methylbut-3-enyl)benzene
CID 83921809
1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene
CID 170786148
[(2R)-1-(4-chlorophenyl)propan-2-yl]azanium
CID 6927062
1-(4-chlorophenyl)propan-2-amine
CID 3127
1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 60797754
1-(4-chlorophenyl)-3-methylbutan-2-amine
CID 50986534
(2R)-1-(4-chlorophenyl)-N,N-dimethylpropan-2-amine
CID 59871381
(2S)-3-chloro-4-(4-chlorophenyl)butan-2-ol
CID 131029128
1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene
CID 155409582
1-chloro-4-(2-nitrosopropyl)benzene
CID 134994118

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-methylbut-3-enyl)benzene?
The IUPAC name of 1-chloro-4-(2-methylbut-3-enyl)benzene (CID 83931184) is 1-chloro-4-(2-methylbut-3-enyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-methylbut-3-enyl)benzene?
The canonical SMILES for 1-chloro-4-(2-methylbut-3-enyl)benzene is C=CC(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-methylbut-3-enyl)benzene?
The InChIKey is NFUNEZDNLBCWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl/c1-3-9(2)8-10-4-6-11(12)7-5-10/h3-7,9H,1,8H2,2H3.
What are the key properties of 1-chloro-4-(2-methylbut-3-enyl)benzene?
1-chloro-4-(2-methylbut-3-enyl)benzene has a molecular weight of 180.68 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-methylbut-3-enyl)benzene is sourced from PubChem (CID 83931184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).