2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene

C13H19ClO — CID 82081064

IUPAC2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(CCl)C(C)C
InChIInChI=1S/C13H19ClO/c1-9(2)12(8-14)11-7-10(3)5-6-13(11)15-4/h5-7,9,12H,8H2,1-4H3
InChIKeyYMHARCADENXBQA-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.98
Rot. Bonds4

About 2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene

2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene (PubChem CID 82081064) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene
PubChem CID82081064
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(CCl)C(C)C
InChIInChI=1S/C13H19ClO/c1-9(2)12(8-14)11-7-10(3)5-6-13(11)15-4/h5-7,9,12H,8H2,1-4H3
InChIKeyYMHARCADENXBQA-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.98
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

2-(1-chloropropan-2-yl)-1-methoxy-4-methylbenzene
CID 13450101
2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine
CID 116907394
[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]azanium
CID 7047666
1-methoxy-2-(1-methoxyethyl)-4-methylbenzene
CID 71396401
2-(2-methoxy-4-methylphenyl)-3-methylbutan-1-amine
CID 82395562
2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine
CID 107443810
2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene
CID 103514543
1-(2-methoxy-5-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933048
(2S)-2-amino-2-(2-methoxy-5-methylphenyl)ethanol
CID 55278412
2-[(Z)-hex-4-en-2-yl]-1-methoxy-4-methylbenzene
CID 83933072
2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 82118567
3-amino-1-(2-methoxy-5-methylphenyl)butan-1-ol
CID 81462431

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene?
The IUPAC name of 2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene (CID 82081064) is 2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene is COc1ccc(C)cc1C(CCl)C(C)C.
What is the InChIKey of 2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene?
The InChIKey is YMHARCADENXBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-9(2)12(8-14)11-7-10(3)5-6-13(11)15-4/h5-7,9,12H,8H2,1-4H3.
What are the key properties of 2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene?
2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene has a molecular weight of 226.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene is sourced from PubChem (CID 82081064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).