1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene

C14H21Cl — CID 79837445

IUPAC1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene
SMILESCCCc1ccc(C(C)(C)CCCl)cc1
InChIInChI=1S/C14H21Cl/c1-4-5-12-6-8-13(9-7-12)14(2,3)10-11-15/h6-9H,4-5,10-11H2,1-3H3
InChIKeyJAZXASKFJPATSE-UHFFFAOYSA-N
MW224.77 g/mol
LogP4.55
Rot. Bonds5

About 1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene

1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene (PubChem CID 79837445) has the molecular formula C14H21Cl and a molecular weight of 224.77 g/mol. Its IUPAC name is 1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene.

Molecular Properties

Compound Name1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene
PubChem CID79837445
Molecular FormulaC14H21Cl
Molecular Weight224.77 g/mol
Exact Mass224.13
IUPAC Name1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene
SMILESCCCc1ccc(C(C)(C)CCCl)cc1
InChIInChI=1S/C14H21Cl/c1-4-5-12-6-8-13(9-7-12)14(2,3)10-11-15/h6-9H,4-5,10-11H2,1-3H3
InChIKeyJAZXASKFJPATSE-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.77
LogP ≤ 54.55
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

N-methyl-N'-[2-methyl-2-(4-propylphenyl)propyl]methanediamine
CID 115227465
N'-[2-methyl-2-(4-propylphenyl)propyl]ethane-1,2-diamine
CID 115195580
1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene
CID 134339617
3-methyl-3-(4-propylphenyl)butan-2-one
CID 82282891
1-ethyl-4-(2-methylheptan-2-yl)benzene
CID 54310984
1-(4-ethylphenyl)-1-(4-propylphenyl)ethanamine
CID 63408118
1-iodo-4-[1,1,2,2-tetrafluoro-2-(4-propylphenyl)ethyl]benzene
CID 139623961
N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide
CID 115194217
1-propyl-4-(trimethoxymethyl)benzene
CID 123623052
1-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzene
CID 71656112
2-fluoro-2-(4-propylphenyl)propanal
CID 105448168
4-(4-chloro-2-methylbutan-2-yl)-1,2-diethoxybenzene
CID 79838006

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene?
The IUPAC name of 1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene (CID 79837445) is 1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene.
What is the SMILES notation for 1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene?
The canonical SMILES for 1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene is CCCc1ccc(C(C)(C)CCCl)cc1.
What is the InChIKey of 1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene?
The InChIKey is JAZXASKFJPATSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-4-5-12-6-8-13(9-7-12)14(2,3)10-11-15/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene?
1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene has a molecular weight of 224.77 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylbutan-2-yl)-4-propylbenzene is sourced from PubChem (CID 79837445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).