2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid

C10H12N2O4 — CID 43774185

IUPAC2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
SMILESCc1ccc(CNCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-7-2-3-8(4-9(7)12(15)16)5-11-6-10(13)14/h2-4,11H,5-6H2,1H3,(H,13,14)
InChIKeyIQSGPKDDOLMYPJ-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.08
Rot. Bonds5

About 2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid

2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid (PubChem CID 43774185) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
PubChem CID43774185
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
SMILESCc1ccc(CNCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-7-2-3-8(4-9(7)12(15)16)5-11-6-10(13)14/h2-4,11H,5-6H2,1H3,(H,13,14)
InChIKeyIQSGPKDDOLMYPJ-UHFFFAOYSA-N
XLogP1.08
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
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-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877
2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581331
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806
N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 64680079
3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335376
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid?
The IUPAC name of 2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid (CID 43774185) is 2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid.
What is the SMILES notation for 2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid?
The canonical SMILES for 2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid is Cc1ccc(CNCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid?
The InChIKey is IQSGPKDDOLMYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-7-2-3-8(4-9(7)12(15)16)5-11-6-10(13)14/h2-4,11H,5-6H2,1H3,(H,13,14).
What are the key properties of 2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid?
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid has a molecular weight of 224.22 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid is sourced from PubChem (CID 43774185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).