2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid

C12H16BrNO2 — CID 66480181

IUPAC2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid
SMILESCCCNC(C(=O)O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H16BrNO2/c1-3-6-14-11(12(15)16)9-4-5-10(13)8(2)7-9/h4-5,7,11,14H,3,6H2,1-2H3,(H,15,16)
InChIKeySESTZDJUDRNAPC-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.88
Rot. Bonds5

About 2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid

2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid (PubChem CID 66480181) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid
PubChem CID66480181
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid
SMILESCCCNC(C(=O)O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H16BrNO2/c1-3-6-14-11(12(15)16)9-4-5-10(13)8(2)7-9/h4-5,7,11,14H,3,6H2,1-2H3,(H,15,16)
InChIKeySESTZDJUDRNAPC-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-naphthalen-2-yl-2-(propylamino)acetic acid
CID 43754123
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 66478987
2-(4-propan-2-yloxyphenyl)-2-(propylamino)acetic acid
CID 54932626
2-(6-methyl-3-pyridinyl)-2-(propylamino)acetic acid
CID 104822494
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355300
ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480988
(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid
CID 95731754
2-(butylamino)-2-(3,4-difluorophenyl)acetic acid
CID 84746692
2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid
CID 114453626
2-(2-azidoethylamino)-2-(4-bromo-3-fluorophenyl)acetic acid
CID 81436762

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid (CID 66480181) is 2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid is CCCNC(C(=O)O)c1ccc(Br)c(C)c1.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid?
The InChIKey is SESTZDJUDRNAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-6-14-11(12(15)16)9-4-5-10(13)8(2)7-9/h4-5,7,11,14H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid?
2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid has a molecular weight of 286.17 g/mol, XLogP of 2.88, 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)-2-(propylamino)acetic acid is sourced from PubChem (CID 66480181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).