1-[(2S)-2-bromopropyl]-3-methoxybenzene

C10H13BrO — CID 129368805

IUPAC1-[(2S)-2-bromopropyl]-3-methoxybenzene
SMILESCOc1cccc(C[C@H](C)Br)c1
InChIInChI=1S/C10H13BrO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6H2,1-2H3/t8-/m0/s1
InChIKeyAASYBPPOAOIQPL-QMMMGPOBSA-N
MW229.12 g/mol
LogP3.02
Rot. Bonds3

About 1-[(2S)-2-bromopropyl]-3-methoxybenzene

1-[(2S)-2-bromopropyl]-3-methoxybenzene (PubChem CID 129368805) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-[(2S)-2-bromopropyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[(2S)-2-bromopropyl]-3-methoxybenzene
PubChem CID129368805
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-[(2S)-2-bromopropyl]-3-methoxybenzene
SMILESCOc1cccc(C[C@H](C)Br)c1
InChIInChI=1S/C10H13BrO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6H2,1-2H3/t8-/m0/s1
InChIKeyAASYBPPOAOIQPL-QMMMGPOBSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.02
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-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
4-(3-methoxyphenyl)-3-methylbutan-2-amine
CID 60995099
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene
CID 63438806
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
(3-methoxyphenyl)(113C)methanol
CID 11593446
3-fluoro-4-(3-methoxyphenyl)butan-2-amine
CID 105450748
1-(3-methoxyphenyl)propan-2-yl-methylphosphinous acid
CID 156844425
5-(3-methoxyphenyl)-4-methylpentan-2-ol
CID 64721891
4-(3-methoxyphenyl)-3-methylbutan-1-amine
CID 79002230
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-bromopropyl]-3-methoxybenzene?
The IUPAC name of 1-[(2S)-2-bromopropyl]-3-methoxybenzene (CID 129368805) is 1-[(2S)-2-bromopropyl]-3-methoxybenzene.
What is the SMILES notation for 1-[(2S)-2-bromopropyl]-3-methoxybenzene?
The canonical SMILES for 1-[(2S)-2-bromopropyl]-3-methoxybenzene is COc1cccc(C[C@H](C)Br)c1.
What is the InChIKey of 1-[(2S)-2-bromopropyl]-3-methoxybenzene?
The InChIKey is AASYBPPOAOIQPL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13BrO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-2-bromopropyl]-3-methoxybenzene?
1-[(2S)-2-bromopropyl]-3-methoxybenzene has a molecular weight of 229.12 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-bromopropyl]-3-methoxybenzene is sourced from PubChem (CID 129368805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).