4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid

C12H15ClN2O4 — CID 63747358

IUPAC4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-14(7-3-6-12(16)17)8-9-10(13)4-2-5-11(9)15(18)19/h2,4-5H,3,6-8H2,1H3,(H,16,17)
InChIKeyUQFXHPXCCPXLJR-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.54
Rot. Bonds7

About 4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid

4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid (PubChem CID 63747358) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid
PubChem CID63747358
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-14(7-3-6-12(16)17)8-9-10(13)4-2-5-11(9)15(18)19/h2,4-5H,3,6-8H2,1H3,(H,16,17)
InChIKeyUQFXHPXCCPXLJR-UHFFFAOYSA-N
XLogP2.54
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.54
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

N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 113285782
1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol
CID 55241491
3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 63746336
3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 114322202
3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
CID 55260612
4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid
CID 119173026
2-[(2-chloro-6-nitrophenyl)methyl]-3-methylbutanoic acid
CID 55243228
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid (CID 63747358) is 4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid is CN(CCCC(=O)O)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid?
The InChIKey is UQFXHPXCCPXLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-14(7-3-6-12(16)17)8-9-10(13)4-2-5-11(9)15(18)19/h2,4-5H,3,6-8H2,1H3,(H,16,17).
What are the key properties of 4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid?
4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid has a molecular weight of 286.71 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 63747358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).