2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid

C14H20N2O4 — CID 63065910

IUPAC2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
SMILESCC(C)CN(CCc1ccc([N+](=O)[O-])cc1)CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-11(2)9-15(10-14(17)18)8-7-12-3-5-13(6-4-12)16(19)20/h3-6,11H,7-10H2,1-2H3,(H,17,18)
InChIKeyVFQUDWIHGBMSAI-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.18
Rot. Bonds8

About 2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid

2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid (PubChem CID 63065910) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
PubChem CID63065910
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
SMILESCC(C)CN(CCc1ccc([N+](=O)[O-])cc1)CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-11(2)9-15(10-14(17)18)8-7-12-3-5-13(6-4-12)16(19)20/h3-6,11H,7-10H2,1-2H3,(H,17,18)
InChIKeyVFQUDWIHGBMSAI-UHFFFAOYSA-N
XLogP2.18
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.18
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-[[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 12069904
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid
CID 156847201
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
CID 129388625
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 62965783
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid
CID 82328947
2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119193459

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid (CID 63065910) is 2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid is CC(C)CN(CCc1ccc([N+](=O)[O-])cc1)CC(=O)O.
What is the InChIKey of 2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid?
The InChIKey is VFQUDWIHGBMSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-11(2)9-15(10-14(17)18)8-7-12-3-5-13(6-4-12)16(19)20/h3-6,11H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid?
2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid has a molecular weight of 280.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 63065910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).