ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate

C14H20N2O5 — CID 83036342

IUPACethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate
SMILESCCCC(Oc1ccc([N+](=O)[O-])cc1CN)C(=O)OCC
InChIInChI=1S/C14H20N2O5/c1-3-5-13(14(17)20-4-2)21-12-7-6-11(16(18)19)8-10(12)9-15/h6-8,13H,3-5,9,15H2,1-2H3
InChIKeyMRDOTCCMWXXJOT-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.16
Rot. Bonds8

About ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate

ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate (PubChem CID 83036342) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate
PubChem CID83036342
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nameethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate
SMILESCCCC(Oc1ccc([N+](=O)[O-])cc1CN)C(=O)OCC
InChIInChI=1S/C14H20N2O5/c1-3-5-13(14(17)20-4-2)21-12-7-6-11(16(18)19)8-10(12)9-15/h6-8,13H,3-5,9,15H2,1-2H3
InChIKeyMRDOTCCMWXXJOT-UHFFFAOYSA-N
XLogP2.16
TPSA104.69 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 ≤ 52.16
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-[2-(aminomethyl)-4-nitrophenoxy]butanamide
CID 62899446
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide
CID 43472575
2-(2-acetyl-4-nitrophenoxy)pentanoic acid
CID 116541638
2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide
CID 43472580
[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine
CID 66046616
[2-(4-methylcyclohexyl)oxy-5-nitrophenyl]methanamine
CID 64750029
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
CID 83037941
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate (CID 83036342) is ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate is CCCC(Oc1ccc([N+](=O)[O-])cc1CN)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate?
The InChIKey is MRDOTCCMWXXJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-5-13(14(17)20-4-2)21-12-7-6-11(16(18)19)8-10(12)9-15/h6-8,13H,3-5,9,15H2,1-2H3.
What are the key properties of ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate?
ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate has a molecular weight of 296.32 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate is sourced from PubChem (CID 83036342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).