2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid

C14H20N2O4 — CID 65063913

IUPAC2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-10(2)8-15(9-14(17)18)11(3)12-5-4-6-13(7-12)16(19)20/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
InChIKeyYUPCSNUYWQFLJV-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.70
Rot. Bonds7

About 2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid

2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid (PubChem CID 65063913) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
PubChem CID65063913
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-10(2)8-15(9-14(17)18)11(3)12-5-4-6-13(7-12)16(19)20/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
InChIKeyYUPCSNUYWQFLJV-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
CID 122370473
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 24568213
2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid
CID 84747295
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate
CID 165388601
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide
CID 56789237

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid (CID 65063913) is 2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid is CC(C)CN(CC(=O)O)C(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid?
The InChIKey is YUPCSNUYWQFLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(2)8-15(9-14(17)18)11(3)12-5-4-6-13(7-12)16(19)20/h4-7,10-11H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid?
2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid has a molecular weight of 280.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 65063913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).