5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene

C13H19BrO — CID 83067846

IUPAC5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene
SMILESCCCC(Br)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C13H19BrO/c1-5-6-12(14)11-7-9(2)13(15-4)10(3)8-11/h7-8,12H,5-6H2,1-4H3
InChIKeyLTJAKODHRXWCCL-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.55
Rot. Bonds4

About 5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene

5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene (PubChem CID 83067846) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene
PubChem CID83067846
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene
SMILESCCCC(Br)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C13H19BrO/c1-5-6-12(14)11-7-9(2)13(15-4)10(3)8-11/h7-8,12H,5-6H2,1-4H3
InChIKeyLTJAKODHRXWCCL-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 97293367
5-(1-bromo-2-cyclopropylethyl)-2-methoxy-1,3-dimethylbenzene
CID 83068659
1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 116961995
2-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 116964178
(1R)-1-(4-methoxy-3,5-dimethylphenyl)propan-1-amine;hydrochloride
CID 171211620
5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
CID 83044581
5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83068810
1-(4-methoxy-3,5-dimethylphenyl)-N-methylpropan-1-amine
CID 83056847
(1S)-3-fluoro-1-(4-methoxy-3,5-dimethylphenyl)propan-1-amine
CID 171231243
5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83047614
ethyl 2,3-dihydroxy-3-(4-methoxy-3,5-dimethylphenyl)propanoate
CID 171866441
(1R)-3-amino-1-(4-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 96774274

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene?
The IUPAC name of 5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene (CID 83067846) is 5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene is CCCC(Br)c1cc(C)c(OC)c(C)c1.
What is the InChIKey of 5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene?
The InChIKey is LTJAKODHRXWCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-5-6-12(14)11-7-9(2)13(15-4)10(3)8-11/h7-8,12H,5-6H2,1-4H3.
What are the key properties of 5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene?
5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene has a molecular weight of 271.20 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 83067846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).