1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene

C15H23Cl — CID 63430333

IUPAC1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
SMILESCCC(C)c1ccc(C(Cl)C(C)CC)cc1
InChIInChI=1S/C15H23Cl/c1-5-11(3)13-7-9-14(10-8-13)15(16)12(4)6-2/h7-12,15H,5-6H2,1-4H3
InChIKeyYERLDYRIGIWPPQ-UHFFFAOYSA-N
MW238.80 g/mol
LogP5.53
Rot. Bonds5

About 1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene

1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene (PubChem CID 63430333) has the molecular formula C15H23Cl and a molecular weight of 238.80 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
PubChem CID63430333
Molecular FormulaC15H23Cl
Molecular Weight238.80 g/mol
Exact Mass238.15
IUPAC Name1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
SMILESCCC(C)c1ccc(C(Cl)C(C)CC)cc1
InChIInChI=1S/C15H23Cl/c1-5-11(3)13-7-9-14(10-8-13)15(16)12(4)6-2/h7-12,15H,5-6H2,1-4H3
InChIKeyYERLDYRIGIWPPQ-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.80
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine
CID 116915181
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
1-butan-2-yl-4-fluorobenzene
CID 11829648
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
1-butan-2-yl-4-(3-chloropropyl)benzene
CID 116926644
1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene
CID 63429913
(4-butan-2-ylphenyl)azanium chloride
CID 91157612
1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)
CID 58665646
4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61083454

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene?
The IUPAC name of 1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene (CID 63430333) is 1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene?
The canonical SMILES for 1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene is CCC(C)c1ccc(C(Cl)C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene?
The InChIKey is YERLDYRIGIWPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl/c1-5-11(3)13-7-9-14(10-8-13)15(16)12(4)6-2/h7-12,15H,5-6H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene?
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene has a molecular weight of 238.80 g/mol, XLogP of 5.53, 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-methylbutyl)benzene is sourced from PubChem (CID 63430333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).