2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid

C12H15ClN2O4 — CID 79580670

IUPAC2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-3-10(12(16)17)14(2)7-8-6-9(13)4-5-11(8)15(18)19/h4-6,10H,3,7H2,1-2H3,(H,16,17)
InChIKeyMMEFNNCNDAZRIB-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.54
Rot. Bonds6

About 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid

2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid (PubChem CID 79580670) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
PubChem CID79580670
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-3-10(12(16)17)14(2)7-8-6-9(13)4-5-11(8)15(18)19/h4-6,10H,3,7H2,1-2H3,(H,16,17)
InChIKeyMMEFNNCNDAZRIB-UHFFFAOYSA-N
XLogP2.54
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
CID 79421462
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid
CID 65067634
2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912726
2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
CID 62102432
1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 79493100

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid (CID 79580670) is 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid?
The InChIKey is MMEFNNCNDAZRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-3-10(12(16)17)14(2)7-8-6-9(13)4-5-11(8)15(18)19/h4-6,10H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid?
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid has a molecular weight of 286.71 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 79580670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).