2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid

C13H18N2O4 — CID 65060790

IUPAC2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid
SMILESCC(c1ccccc1[N+](=O)[O-])N(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-9(14(4)13(2,3)12(16)17)10-7-5-6-8-11(10)15(18)19/h5-9H,1-4H3,(H,16,17)
InChIKeyYPMDVVHLZBIAND-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.45
Rot. Bonds5

About 2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid

2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid (PubChem CID 65060790) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid
PubChem CID65060790
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid
SMILESCC(c1ccccc1[N+](=O)[O-])N(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-9(14(4)13(2,3)12(16)17)10-7-5-6-8-11(10)15(18)19/h5-9H,1-4H3,(H,16,17)
InChIKeyYPMDVVHLZBIAND-UHFFFAOYSA-N
XLogP2.45
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65060788
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
2-[methyl-[1-(2-nitrophenyl)ethyl]amino]ethanol
CID 71348331
2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263707
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
2-(2-nitrophenyl)propanedioic acid
CID 18413218
N'-methyl-N'-[1-(2-nitrophenyl)ethyl]ethane-1,2-diamine
CID 62682589
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62818179
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid (CID 65060790) is 2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid is CC(c1ccccc1[N+](=O)[O-])N(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid?
The InChIKey is YPMDVVHLZBIAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(14(4)13(2,3)12(16)17)10-7-5-6-8-11(10)15(18)19/h5-9H,1-4H3,(H,16,17).
What are the key properties of 2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid?
2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 65060790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).