2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid

C16H16BrNO2 — CID 60992588

IUPAC2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid
SMILESCc1ccccc1NC(C)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-11-6-3-4-9-14(11)18-16(2,15(19)20)12-7-5-8-13(17)10-12/h3-10,18H,1-2H3,(H,19,20)
InChIKeyWSCVDKCKHMARAC-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.17
Rot. Bonds4

About 2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid

2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid (PubChem CID 60992588) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid
PubChem CID60992588
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid
SMILESCc1ccccc1NC(C)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-11-6-3-4-9-14(11)18-16(2,15(19)20)12-7-5-8-13(17)10-12/h3-10,18H,1-2H3,(H,19,20)
InChIKeyWSCVDKCKHMARAC-UHFFFAOYSA-N
XLogP4.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(3-bromophenyl)-2-(2-methylanilino)propanoate
CID 60992627
2-(3-bromophenyl)-2-(2-fluoroanilino)propanoic acid
CID 60994863
2-(3-bromoanilino)-2-(3-bromophenyl)propanoic acid
CID 60993850
2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid
CID 79044474
2-(2-methylanilino)-2-pyridin-4-ylpropanoic acid
CID 60991517
2-(4-methoxyphenyl)-2-(2-methylanilino)propanoic acid
CID 60990825
2-(3,4-dimethylphenyl)-2-(2-fluoroanilino)propanoic acid
CID 60993618
2-(5-bromo-2-fluorophenyl)-2-(2-methylanilino)propanamide
CID 82956528
methyl 2-(3-chlorophenyl)-2-(2-methylanilino)propanoate
CID 60992232
2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341232
2-(3-bromophenyl)propan-2-ylcarbamic acid
CID 68549708
2-(5-bromo-2-fluorophenyl)-2-(2-fluoroanilino)propanoic acid
CID 82955939

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid?
The IUPAC name of 2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid (CID 60992588) is 2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid is Cc1ccccc1NC(C)(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid?
The InChIKey is WSCVDKCKHMARAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11-6-3-4-9-14(11)18-16(2,15(19)20)12-7-5-8-13(17)10-12/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid?
2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid is sourced from PubChem (CID 60992588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).