(2R)-2-(4-bromo-N-methylanilino)propanoic acid

C10H12BrNO2 — CID 100519053

IUPAC(2R)-2-(4-bromo-N-methylanilino)propanoic acid
SMILESC[C@H](C(=O)O)N(C)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2/c1-7(10(13)14)12(2)9-5-3-8(11)4-6-9/h3-7H,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyMZQPWTOAKVLRRD-SSDOTTSWSA-N
MW258.12 g/mol
LogP2.36
Rot. Bonds3

About (2R)-2-(4-bromo-N-methylanilino)propanoic acid

(2R)-2-(4-bromo-N-methylanilino)propanoic acid (PubChem CID 100519053) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is (2R)-2-(4-bromo-N-methylanilino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-bromo-N-methylanilino)propanoic acid
PubChem CID100519053
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name(2R)-2-(4-bromo-N-methylanilino)propanoic acid
SMILESC[C@H](C(=O)O)N(C)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2/c1-7(10(13)14)12(2)9-5-3-8(11)4-6-9/h3-7H,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyMZQPWTOAKVLRRD-SSDOTTSWSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(N-(4-bromophenyl)anilino)propanoic acid
CID 142700956
2-(4-cyano-N-methylanilino)propanoic acid
CID 62638661
3-(4-bromo-N-methylanilino)butanoic acid
CID 82123920
2-(4-ethylsulfanyl-N-methylanilino)propanoic acid
CID 117041875
2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
CID 62637934
2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid
CID 62638656
2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 62626913
2-(3-chloro-N,4-dimethylanilino)propanoic acid
CID 133150351
2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid
CID 81273832
(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid
CID 91455693
3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318715
2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromo-N-methylanilino)propanoic acid?
The IUPAC name of (2R)-2-(4-bromo-N-methylanilino)propanoic acid (CID 100519053) is (2R)-2-(4-bromo-N-methylanilino)propanoic acid.
What is the SMILES notation for (2R)-2-(4-bromo-N-methylanilino)propanoic acid?
The canonical SMILES for (2R)-2-(4-bromo-N-methylanilino)propanoic acid is C[C@H](C(=O)O)N(C)c1ccc(Br)cc1.
What is the InChIKey of (2R)-2-(4-bromo-N-methylanilino)propanoic acid?
The InChIKey is MZQPWTOAKVLRRD-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-7(10(13)14)12(2)9-5-3-8(11)4-6-9/h3-7H,1-2H3,(H,13,14)/t7-/m1/s1.
What are the key properties of (2R)-2-(4-bromo-N-methylanilino)propanoic acid?
(2R)-2-(4-bromo-N-methylanilino)propanoic acid has a molecular weight of 258.12 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromo-N-methylanilino)propanoic acid is sourced from PubChem (CID 100519053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).