1-(3-bromobutan-2-yl)-2-methoxybenzene

C11H15BrO — CID 66469864

IUPAC1-(3-bromobutan-2-yl)-2-methoxybenzene
SMILESCOc1ccccc1C(C)C(C)Br
InChIInChI=1S/C11H15BrO/c1-8(9(2)12)10-6-4-5-7-11(10)13-3/h4-9H,1-3H3
InChIKeyIOLMBPVRUQLTAI-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.58
Rot. Bonds3

About 1-(3-bromobutan-2-yl)-2-methoxybenzene

1-(3-bromobutan-2-yl)-2-methoxybenzene (PubChem CID 66469864) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 1-(3-bromobutan-2-yl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(3-bromobutan-2-yl)-2-methoxybenzene
PubChem CID66469864
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name1-(3-bromobutan-2-yl)-2-methoxybenzene
SMILESCOc1ccccc1C(C)C(C)Br
InChIInChI=1S/C11H15BrO/c1-8(9(2)12)10-6-4-5-7-11(10)13-3/h4-9H,1-3H3
InChIKeyIOLMBPVRUQLTAI-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.58
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

1-(3-chlorobutan-2-yl)-2-methoxybenzene
CID 66470656
2-(2-methoxyphenyl)-4-methylpentan-3-amine
CID 79299473
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
[(1S)-1-(2-methoxyphenyl)ethyl]phosphane
CID 130462203
(1S)-1-(2-methoxyphenyl)ethanethiol
CID 28974918
(1R)-1-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]ethanamine
CID 11346678
methyl 3-(2-methoxyphenyl)-2-methylbutanoate
CID 121339404
1-methoxy-2-[(1R)-1-propan-2-yloxyethyl]benzene
CID 10750337
(2R)-2-bromo-2-(2-methoxyphenyl)acetic acid
CID 129386979
1-(1-bromo-2-phenylethyl)-2-methoxybenzene
CID 63017425
3-(2-methoxyphenyl)-N-propylbutan-2-amine
CID 66437216

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobutan-2-yl)-2-methoxybenzene?
The IUPAC name of 1-(3-bromobutan-2-yl)-2-methoxybenzene (CID 66469864) is 1-(3-bromobutan-2-yl)-2-methoxybenzene.
What is the SMILES notation for 1-(3-bromobutan-2-yl)-2-methoxybenzene?
The canonical SMILES for 1-(3-bromobutan-2-yl)-2-methoxybenzene is COc1ccccc1C(C)C(C)Br.
What is the InChIKey of 1-(3-bromobutan-2-yl)-2-methoxybenzene?
The InChIKey is IOLMBPVRUQLTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO/c1-8(9(2)12)10-6-4-5-7-11(10)13-3/h4-9H,1-3H3.
What are the key properties of 1-(3-bromobutan-2-yl)-2-methoxybenzene?
1-(3-bromobutan-2-yl)-2-methoxybenzene has a molecular weight of 243.14 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobutan-2-yl)-2-methoxybenzene is sourced from PubChem (CID 66469864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).