2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one

C14H17BrO2 — CID 62394840

IUPAC2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one
SMILESCOc1ccc(CC(Br)C(=O)C2CC2)cc1C
InChIInChI=1S/C14H17BrO2/c1-9-7-10(3-6-13(9)17-2)8-12(15)14(16)11-4-5-11/h3,6-7,11-12H,4-5,8H2,1-2H3
InChIKeyLKGLZKFDBPIZOU-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.29
Rot. Bonds5

About 2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one

2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one (PubChem CID 62394840) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one
PubChem CID62394840
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one
SMILESCOc1ccc(CC(Br)C(=O)C2CC2)cc1C
InChIInChI=1S/C14H17BrO2/c1-9-7-10(3-6-13(9)17-2)8-12(15)14(16)11-4-5-11/h3,6-7,11-12H,4-5,8H2,1-2H3
InChIKeyLKGLZKFDBPIZOU-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.29
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

2-(aminomethyl)-N-cyclopropyl-3-(4-methoxy-3-methylphenyl)propanamide
CID 55039758
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 62133714
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
3-(4-methoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 83818376
4-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 62961520
2-chloro-3-(4-methoxy-3-methylphenyl)propanal
CID 62394660
2-(aminomethyl)-N-tert-butyl-3-(4-methoxy-3-methylphenyl)propanamide
CID 62131885
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536
4-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63543083
1-(4-methoxy-3-methylphenyl)-N-methylpropan-2-amine;hydrobromide
CID 21150467
2-[[2-(4-methoxy-3-methylphenyl)acetyl]-methylamino]propanoic acid
CID 110834445

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one (CID 62394840) is 2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one is COc1ccc(CC(Br)C(=O)C2CC2)cc1C.
What is the InChIKey of 2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one?
The InChIKey is LKGLZKFDBPIZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-9-7-10(3-6-13(9)17-2)8-12(15)14(16)11-4-5-11/h3,6-7,11-12H,4-5,8H2,1-2H3.
What are the key properties of 2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one?
2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one has a molecular weight of 297.19 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one is sourced from PubChem (CID 62394840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).