2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid

C14H18BrNO2 — CID 122100408

IUPAC2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid
SMILESCc1cc(Br)ccc1CN(C1CC1)C(C)C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-9-7-12(15)4-3-11(9)8-16(13-5-6-13)10(2)14(17)18/h3-4,7,10,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyDQMUUTVPNSPAFR-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.20
Rot. Bonds5

About 2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid

2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid (PubChem CID 122100408) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid
PubChem CID122100408
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid
SMILESCc1cc(Br)ccc1CN(C1CC1)C(C)C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-9-7-12(15)4-3-11(9)8-16(13-5-6-13)10(2)14(17)18/h3-4,7,10,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyDQMUUTVPNSPAFR-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid (CID 122100408) is 2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid is Cc1cc(Br)ccc1CN(C1CC1)C(C)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid?
The InChIKey is DQMUUTVPNSPAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-7-12(15)4-3-11(9)8-16(13-5-6-13)10(2)14(17)18/h3-4,7,10,13H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid?
2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid has a molecular weight of 312.21 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122100408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).