2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one

C14H19BrO2 — CID 62394663

IUPAC2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one
SMILESCOCc1ccccc1CC(Br)C(=O)C(C)C
InChIInChI=1S/C14H19BrO2/c1-10(2)14(16)13(15)8-11-6-4-5-7-12(11)9-17-3/h4-7,10,13H,8-9H2,1-3H3
InChIKeyRKEJLLLQCGHBKJ-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.36
Rot. Bonds6

About 2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one

2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one (PubChem CID 62394663) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one
PubChem CID62394663
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one
SMILESCOCc1ccccc1CC(Br)C(=O)C(C)C
InChIInChI=1S/C14H19BrO2/c1-10(2)14(16)13(15)8-11-6-4-5-7-12(11)9-17-3/h4-7,10,13H,8-9H2,1-3H3
InChIKeyRKEJLLLQCGHBKJ-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1,2-bis(2-bromo-2-methoxyethyl)benzene
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1-[[2-(methoxymethyl)phenyl]methylamino]propan-2-ol
CID 60924440
bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 66626911
1-[2-(methoxymethyl)phenyl]-3-methylurea
CID 115582115
2-(aminomethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-3-methylbutanamide
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(2R)-2-amino-N-[2-(methoxymethyl)phenyl]propanamide;hydrochloride
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N-[2-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 62637466
N-[[2-(methoxymethyl)phenyl]methyl]-4-methylpentan-2-amine
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CID 60737939

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one?
The IUPAC name of 2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one (CID 62394663) is 2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one.
What is the SMILES notation for 2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one?
The canonical SMILES for 2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one is COCc1ccccc1CC(Br)C(=O)C(C)C.
What is the InChIKey of 2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one?
The InChIKey is RKEJLLLQCGHBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-10(2)14(16)13(15)8-11-6-4-5-7-12(11)9-17-3/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of 2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one?
2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one has a molecular weight of 299.21 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one is sourced from PubChem (CID 62394663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).