2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid

C12H16N2O5 — CID 64667306

IUPAC2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
SMILESCCC(Oc1ccc(CNC)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O5/c1-3-10(12(15)16)19-11-5-4-8(7-13-2)6-9(11)14(17)18/h4-6,10,13H,3,7H2,1-2H3,(H,15,16)
InChIKeyGELDSAXJTFUOLC-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.56
Rot. Bonds7

About 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid

2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid (PubChem CID 64667306) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
PubChem CID64667306
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
SMILESCCC(Oc1ccc(CNC)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O5/c1-3-10(12(15)16)19-11-5-4-8(7-13-2)6-9(11)14(17)18/h4-6,10,13H,3,7H2,1-2H3,(H,15,16)
InChIKeyGELDSAXJTFUOLC-UHFFFAOYSA-N
XLogP1.56
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
CID 64667305
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide
CID 62901529
N-methyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277695
N,N-dimethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277702
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43311885
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
2-(4-chloro-2-nitrophenoxy)butanoate
CID 57346613

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid?
The IUPAC name of 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid (CID 64667306) is 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid.
What is the SMILES notation for 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid?
The canonical SMILES for 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid is CCC(Oc1ccc(CNC)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid?
The InChIKey is GELDSAXJTFUOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-10(12(15)16)19-11-5-4-8(7-13-2)6-9(11)14(17)18/h4-6,10,13H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid?
2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid is sourced from PubChem (CID 64667306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).