2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid

C14H20N2O4 — CID 84752461

IUPAC2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid
SMILESCCN(CC)C(C)(Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H20N2O4/c1-4-15(5-2)14(3,13(17)18)10-11-8-6-7-9-12(11)16(19)20/h6-9H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyCSFCOEFMGHGOTD-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.32
Rot. Bonds7

About 2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid

2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid (PubChem CID 84752461) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid
PubChem CID84752461
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid
SMILESCCN(CC)C(C)(Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H20N2O4/c1-4-15(5-2)14(3,13(17)18)10-11-8-6-7-9-12(11)16(19)20/h6-9H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyCSFCOEFMGHGOTD-UHFFFAOYSA-N
XLogP2.32
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.32
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-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
CID 20532734
2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid
CID 70088085
2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62818179
3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid
CID 63061615
3-[ethyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 61007834
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
2-methyl-1-(2-nitrophenyl)pentan-2-amine
CID 65020088
2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid
CID 83147925
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid
CID 101056535
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid?
The IUPAC name of 2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid (CID 84752461) is 2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid is CCN(CC)C(C)(Cc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid?
The InChIKey is CSFCOEFMGHGOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-15(5-2)14(3,13(17)18)10-11-8-6-7-9-12(11)16(19)20/h6-9H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of 2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid?
2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 84752461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).