2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid

C13H16BrNO2 — CID 116953849

IUPAC2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1cc(Br)ccc1C)C1CC1C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-7-3-4-8(14)5-9(7)12(15-2)10-6-11(10)13(16)17/h3-5,10-12,15H,6H2,1-2H3,(H,16,17)
InChIKeyRFSNZZALZHWZEA-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.74
Rot. Bonds4

About 2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid

2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116953849) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID116953849
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1cc(Br)ccc1C)C1CC1C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-7-3-4-8(14)5-9(7)12(15-2)10-6-11(10)13(16)17/h3-5,10-12,15H,6H2,1-2H3,(H,16,17)
InChIKeyRFSNZZALZHWZEA-UHFFFAOYSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2-methylphenyl)-N-methylmethanamine
CID 114246647
2-[(5-bromothiophen-2-yl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116953803
2-[(4-methoxy-2,3-dimethylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116953828
2-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 116962934
methyl 2-(5-bromo-2-methylphenyl)-2-(methylamino)acetate
CID 116857044
2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116908372
1-(5-bromo-2-methylphenyl)-N-methyl-1-piperidin-2-ylmethanamine
CID 116951206
3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959372
N-(5-bromo-2-methylphenyl)-2-methylcyclopropane-1-carboxamide
CID 43806366
4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid
CID 116953935
2-(5-bromo-2-methylphenyl)-2-chloroacetic acid
CID 83554540
2-[[(5-bromo-2-methylphenyl)-cyclohexylmethyl]amino]propanamide;methane
CID 142608750

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid (CID 116953849) is 2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid is CNC(c1cc(Br)ccc1C)C1CC1C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is RFSNZZALZHWZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-7-3-4-8(14)5-9(7)12(15-2)10-6-11(10)13(16)17/h3-5,10-12,15H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 298.18 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116953849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).