1,2-dimethyl-3-(3-methylbutyl)benzene

C13H20 — CID 86189898

IUPAC1,2-dimethyl-3-(3-methylbutyl)benzene
SMILESCc1cccc(CCC(C)C)c1C
InChIInChI=1S/C13H20/c1-10(2)8-9-13-7-5-6-11(3)12(13)4/h5-7,10H,8-9H2,1-4H3
InChIKeyNTGLKDCEVCOVCQ-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.89
Rot. Bonds3

About 1,2-dimethyl-3-(3-methylbutyl)benzene

1,2-dimethyl-3-(3-methylbutyl)benzene (PubChem CID 86189898) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3-methylbutyl)benzene.

Molecular Properties

Compound Name1,2-dimethyl-3-(3-methylbutyl)benzene
PubChem CID86189898
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1,2-dimethyl-3-(3-methylbutyl)benzene
SMILESCc1cccc(CCC(C)C)c1C
InChIInChI=1S/C13H20/c1-10(2)8-9-13-7-5-6-11(3)12(13)4/h5-7,10H,8-9H2,1-4H3
InChIKeyNTGLKDCEVCOVCQ-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-(2,3-dimethylphenyl)pentane-2,3-diol
CID 83922085
2-methyl-6-(3-methylbutyl)aniline
CID 105437241
1,3-dimethyl-2-(3-methylbutyl)benzene
CID 59833052
1-[2-[2-(2,3-dimethylphenyl)ethoxy]ethyl]-2,3-dimethylbenzene
CID 139601612
1,2,5-trimethyl-3-(3-methylbutyl)benzene
CID 584289
1-(3-bromopropyl)-2,3-dimethylbenzene
CID 59407640
2-methyl-3-(4-methylpentyl)phenol
CID 154091292
1,2-dimethyl-3-(2-methylpropoxymethyl)benzene
CID 122553324
4-(2,3-dimethylphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83922020
2-[3-(2,3-dimethylphenyl)propyl]-5-methyl-1H-imidazole
CID 70557696
1-(fluoromethyl)-2,3-dimethylbenzene
CID 15724442
1-[[4-[(2,3-dimethylphenyl)methyl]phenyl]methyl]-2,3-dimethylbenzene
CID 123304206

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(3-methylbutyl)benzene?
The IUPAC name of 1,2-dimethyl-3-(3-methylbutyl)benzene (CID 86189898) is 1,2-dimethyl-3-(3-methylbutyl)benzene.
What is the SMILES notation for 1,2-dimethyl-3-(3-methylbutyl)benzene?
The canonical SMILES for 1,2-dimethyl-3-(3-methylbutyl)benzene is Cc1cccc(CCC(C)C)c1C.
What is the InChIKey of 1,2-dimethyl-3-(3-methylbutyl)benzene?
The InChIKey is NTGLKDCEVCOVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-10(2)8-9-13-7-5-6-11(3)12(13)4/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 1,2-dimethyl-3-(3-methylbutyl)benzene?
1,2-dimethyl-3-(3-methylbutyl)benzene has a molecular weight of 176.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(3-methylbutyl)benzene is sourced from PubChem (CID 86189898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).