2-amino-4-(3-bromo-N-methylanilino)butanoic acid

C11H15BrN2O2 — CID 115241147

IUPAC2-amino-4-(3-bromo-N-methylanilino)butanoic acid
SMILESCN(CCC(N)C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H15BrN2O2/c1-14(6-5-10(13)11(15)16)9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,13H2,1H3,(H,15,16)
InChIKeyWRTXHJMTGKEJIK-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.69
Rot. Bonds5

About 2-amino-4-(3-bromo-N-methylanilino)butanoic acid

2-amino-4-(3-bromo-N-methylanilino)butanoic acid (PubChem CID 115241147) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(3-bromo-N-methylanilino)butanoic acid
PubChem CID115241147
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name2-amino-4-(3-bromo-N-methylanilino)butanoic acid
SMILESCN(CCC(N)C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H15BrN2O2/c1-14(6-5-10(13)11(15)16)9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,13H2,1H3,(H,15,16)
InChIKeyWRTXHJMTGKEJIK-UHFFFAOYSA-N
XLogP1.69
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(3-bromophenyl)-1-N-methylpentane-1,4-diamine
CID 115203761
5-(3-bromo-N-methylanilino)pentanoic acid
CID 115218995
2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid
CID 115241127
2-[(3-bromo-N-methylanilino)methyl]butanoic acid
CID 115249853
2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 115241080
methyl 2-amino-4-(N,3-dimethylanilino)butanoate
CID 63053473
3-bromo-N-(2-chloroethyl)-N-methylaniline
CID 82119005
2-amino-5-(3-bromophenyl)pentanoic acid
CID 83664408
(2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid
CID 172529649
2-amino-4-(N-ethylanilino)butanoic acid
CID 63027828
(2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid
CID 172529241
ethyl 2-amino-4-(3-methoxy-N-methylanilino)butanoate
CID 63055390

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-N-methylanilino)butanoic acid?
The IUPAC name of 2-amino-4-(3-bromo-N-methylanilino)butanoic acid (CID 115241147) is 2-amino-4-(3-bromo-N-methylanilino)butanoic acid.
What is the SMILES notation for 2-amino-4-(3-bromo-N-methylanilino)butanoic acid?
The canonical SMILES for 2-amino-4-(3-bromo-N-methylanilino)butanoic acid is CN(CCC(N)C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-amino-4-(3-bromo-N-methylanilino)butanoic acid?
The InChIKey is WRTXHJMTGKEJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-14(6-5-10(13)11(15)16)9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-(3-bromo-N-methylanilino)butanoic acid?
2-amino-4-(3-bromo-N-methylanilino)butanoic acid has a molecular weight of 287.16 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-N-methylanilino)butanoic acid is sourced from PubChem (CID 115241147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).