ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate

C14H20N2O5 — CID 64667305

IUPACethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(CNC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-4-12(14(17)20-5-2)21-13-7-6-10(9-15-3)8-11(13)16(18)19/h6-8,12,15H,4-5,9H2,1-3H3
InChIKeyORIJKNNBTHLLNB-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.03
Rot. Bonds8

About ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate

ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate (PubChem CID 64667305) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
PubChem CID64667305
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nameethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(CNC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-4-12(14(17)20-5-2)21-13-7-6-10(9-15-3)8-11(13)16(18)19/h6-8,12,15H,4-5,9H2,1-3H3
InChIKeyORIJKNNBTHLLNB-UHFFFAOYSA-N
XLogP2.03
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
CID 64667306
ethyl 2-[2-methoxy-5-(methylaminomethyl)phenoxy]butanoate
CID 64669906
2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide
CID 62901529
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
N-methyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277695
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
N,N-dimethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277702
ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate
CID 70169451
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate
CID 79356770
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate?
The IUPAC name of ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate (CID 64667305) is ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate.
What is the SMILES notation for ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate?
The canonical SMILES for ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate is CCOC(=O)C(CC)Oc1ccc(CNC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate?
The InChIKey is ORIJKNNBTHLLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-12(14(17)20-5-2)21-13-7-6-10(9-15-3)8-11(13)16(18)19/h6-8,12,15H,4-5,9H2,1-3H3.
What are the key properties of ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate?
ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate has a molecular weight of 296.32 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate is sourced from PubChem (CID 64667305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).