4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide

C14H21N3O4 — CID 63890093

IUPAC4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
SMILESCCNCc1ccc(OCCCC(=O)NC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-3-16-10-11-6-7-13(12(9-11)17(19)20)21-8-4-5-14(18)15-2/h6-7,9,16H,3-5,8,10H2,1-2H3,(H,15,18)
InChIKeyPORIDNLRFDOJEG-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.61
Rot. Bonds9

About 4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide

4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide (PubChem CID 63890093) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
PubChem CID63890093
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
SMILESCCNCc1ccc(OCCCC(=O)NC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-3-16-10-11-6-7-13(12(9-11)17(19)20)21-8-4-5-14(18)15-2/h6-7,9,16H,3-5,8,10H2,1-2H3,(H,15,18)
InChIKeyPORIDNLRFDOJEG-UHFFFAOYSA-N
XLogP1.61
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
CID 60958265
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891379
N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
CID 65460286

Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide?
The IUPAC name of 4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide (CID 63890093) is 4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide is CCNCc1ccc(OCCCC(=O)NC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide?
The InChIKey is PORIDNLRFDOJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-16-10-11-6-7-13(12(9-11)17(19)20)21-8-4-5-14(18)15-2/h6-7,9,16H,3-5,8,10H2,1-2H3,(H,15,18).
What are the key properties of 4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide?
4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide has a molecular weight of 295.34 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide is sourced from PubChem (CID 63890093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).