1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene

C13H19Cl — CID 79419088

IUPAC1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene
SMILESCc1ccccc1C(CCl)CC(C)C
InChIInChI=1S/C13H19Cl/c1-10(2)8-12(9-14)13-7-5-4-6-11(13)3/h4-7,10,12H,8-9H2,1-3H3
InChIKeyMASBLBRRRUSMDA-UHFFFAOYSA-N
MW210.75 g/mol
LogP4.36
Rot. Bonds4

About 1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene

1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene (PubChem CID 79419088) has the molecular formula C13H19Cl and a molecular weight of 210.75 g/mol. Its IUPAC name is 1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene
PubChem CID79419088
Molecular FormulaC13H19Cl
Molecular Weight210.75 g/mol
Exact Mass210.12
IUPAC Name1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene
SMILESCc1ccccc1C(CCl)CC(C)C
InChIInChI=1S/C13H19Cl/c1-10(2)8-12(9-14)13-7-5-4-6-11(13)3/h4-7,10,12H,8-9H2,1-3H3
InChIKeyMASBLBRRRUSMDA-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.75
LogP ≤ 54.36
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-(1-chloro-4-methylpentan-2-yl)naphthalene
CID 69413488
[3-chloro-2-(2-methylphenyl)propyl]-trimethylsilane
CID 106324212
N-tert-butyl-4-methyl-2-(2-methylphenyl)pentan-1-amine
CID 79421586
4-methyl-2-(2-methylphenyl)-N-propylpentan-1-amine
CID 79421664
1-(1-chlorooctan-2-yl)-2-methylbenzene
CID 79419086
1-chloro-2-[3-chloro-2-(2-methylphenyl)propyl]benzene
CID 79419089
1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene
CID 79418606
1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 102940982
1-[3-chloro-2-(2-methylphenyl)propyl]-3,5-difluorobenzene
CID 105410967
4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole
CID 107058169
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
2,6-dimethyl-N-[(1R)-1-(2-methylphenyl)ethyl]heptan-4-amine
CID 28511998

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene (CID 79419088) is 1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene is Cc1ccccc1C(CCl)CC(C)C.
What is the InChIKey of 1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene?
The InChIKey is MASBLBRRRUSMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl/c1-10(2)8-12(9-14)13-7-5-4-6-11(13)3/h4-7,10,12H,8-9H2,1-3H3.
What are the key properties of 1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene?
1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene has a molecular weight of 210.75 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene is sourced from PubChem (CID 79419088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).