1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid

C13H16BrNO3 — CID 116958147

IUPAC1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1ccc(OC)c(Br)c1)C1(C(=O)O)CC1
InChIInChI=1S/C13H16BrNO3/c1-15-11(13(5-6-13)12(16)17)8-3-4-10(18-2)9(14)7-8/h3-4,7,11,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyRCUUJCSACYMIIC-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.58
Rot. Bonds5

About 1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid

1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116958147) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID116958147
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1ccc(OC)c(Br)c1)C1(C(=O)O)CC1
InChIInChI=1S/C13H16BrNO3/c1-15-11(13(5-6-13)12(16)17)8-3-4-10(18-2)9(14)7-8/h3-4,7,11,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyRCUUJCSACYMIIC-UHFFFAOYSA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958135
[1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclobutyl]methanol
CID 116959023
1-[(5-ethyl-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958159
2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid
CID 68854196
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
1-[(3-fluorophenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958196
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937
1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116958178
1-[amino-(3-ethyl-4-methoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943091
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
methyl 1-[methylamino-(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116959191

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid (CID 116958147) is 1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid is CNC(c1ccc(OC)c(Br)c1)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is RCUUJCSACYMIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-15-11(13(5-6-13)12(16)17)8-3-4-10(18-2)9(14)7-8/h3-4,7,11,15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 314.18 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116958147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).