2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid

C13H16BrNO2 — CID 66479518

IUPAC2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid
SMILESCc1cc(CNC(C(=O)O)C2CC2)ccc1Br
InChIInChI=1S/C13H16BrNO2/c1-8-6-9(2-5-11(8)14)7-15-12(13(16)17)10-3-4-10/h2,5-6,10,12,15H,3-4,7H2,1H3,(H,16,17)
InChIKeyGBZIYOXZKPZGBM-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.71
Rot. Bonds5

About 2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid

2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid (PubChem CID 66479518) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid
PubChem CID66479518
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid
SMILESCc1cc(CNC(C(=O)O)C2CC2)ccc1Br
InChIInChI=1S/C13H16BrNO2/c1-8-6-9(2-5-11(8)14)7-15-12(13(16)17)10-3-4-10/h2,5-6,10,12,15H,3-4,7H2,1H3,(H,16,17)
InChIKeyGBZIYOXZKPZGBM-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-2-[(4-cyclopropylphenyl)methylamino]acetic acid
CID 79978602
(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144
2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid
CID 166253483
2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid
CID 65059771
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-cycloheptylethanamine
CID 81392983
2-cyclopropyl-2-[(4-methylthiophen-3-yl)methylamino]acetic acid
CID 103258667
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
2-[(3-carbamoylphenyl)methylamino]-2-cyclopropylacetic acid
CID 62696371
2-cyclopropyl-2-[(4-fluoro-2-methylphenyl)methylamino]acetic acid
CID 65059821
2-cyclopropyl-2-[(3-ethoxyphenyl)methylamino]acetic acid
CID 65059963
2-[(4-bromo-3-methylphenyl)methylamino]propanamide
CID 66474598
2-[(4-bromo-3-methylphenyl)methylamino]-N-ethylpropanamide
CID 66471990

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid (CID 66479518) is 2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid is Cc1cc(CNC(C(=O)O)C2CC2)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid?
The InChIKey is GBZIYOXZKPZGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8-6-9(2-5-11(8)14)7-15-12(13(16)17)10-3-4-10/h2,5-6,10,12,15H,3-4,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid?
2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid has a molecular weight of 298.18 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid is sourced from PubChem (CID 66479518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).