4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene

C12H16BrClO — CID 79700193

IUPAC4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene
SMILESCOc1cc(C(C)CC(C)Br)ccc1Cl
InChIInChI=1S/C12H16BrClO/c1-8(6-9(2)13)10-4-5-11(14)12(7-10)15-3/h4-5,7-9H,6H2,1-3H3
InChIKeyOLQRLNQARWUGFG-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.63
Rot. Bonds4

About 4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene

4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene (PubChem CID 79700193) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene.

Molecular Properties

Compound Name4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene
PubChem CID79700193
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene
SMILESCOc1cc(C(C)CC(C)Br)ccc1Cl
InChIInChI=1S/C12H16BrClO/c1-8(6-9(2)13)10-4-5-11(14)12(7-10)15-3/h4-5,7-9H,6H2,1-3H3
InChIKeyOLQRLNQARWUGFG-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.63
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

4-(4-chloro-3-methoxyphenyl)-N-propylpentan-2-amine
CID 79700435
1-chloro-4-(difluoromethyl)-2-methoxybenzene
CID 84664383
1-(4-chloro-3-methoxyphenyl)-3-phenylbutan-1-ol
CID 79700071
1-(4-chloro-3-methoxyphenyl)-3-methylbutan-1-ol
CID 79699856
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849
4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171891906
(4-chloro-3-methoxyphenyl)-(4-propan-2-ylphenyl)methanamine
CID 79700112
1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 105007097
1-bromo-4-butan-2-yl-2-methoxybenzene;ethane
CID 166461083
(4-chloro-3-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methanamine
CID 79697209
1-(4-chloro-3-methoxyphenyl)-2-methylpentan-1-ol
CID 79697692
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene?
The IUPAC name of 4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene (CID 79700193) is 4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene.
What is the SMILES notation for 4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene?
The canonical SMILES for 4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene is COc1cc(C(C)CC(C)Br)ccc1Cl.
What is the InChIKey of 4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene?
The InChIKey is OLQRLNQARWUGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-8(6-9(2)13)10-4-5-11(14)12(7-10)15-3/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene?
4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene has a molecular weight of 291.62 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopentan-2-yl)-1-chloro-2-methoxybenzene is sourced from PubChem (CID 79700193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).