2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide

C14H21N3O4 — CID 63056530

IUPAC2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide
SMILESCC(C)CNCc1ccc(OC(C)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-9(2)7-16-8-11-4-5-13(12(6-11)17(19)20)21-10(3)14(15)18/h4-6,9-10,16H,7-8H2,1-3H3,(H2,15,18)
InChIKeyOPZRGHLSYJLPEG-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.59
Rot. Bonds8

About 2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide

2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide (PubChem CID 63056530) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide.

Molecular Properties

Compound Name2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide
PubChem CID63056530
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide
SMILESCC(C)CNCc1ccc(OC(C)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-9(2)7-16-8-11-4-5-13(12(6-11)17(19)20)21-10(3)14(15)18/h4-6,9-10,16H,7-8H2,1-3H3,(H2,15,18)
InChIKeyOPZRGHLSYJLPEG-UHFFFAOYSA-N
XLogP1.59
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.59
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

N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768
N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058225
2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056017
2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide
CID 62901529
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
N-methyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277695
2-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451
2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43311885
N,N-dimethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277702
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide?
The IUPAC name of 2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide (CID 63056530) is 2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide.
What is the SMILES notation for 2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide?
The canonical SMILES for 2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide is CC(C)CNCc1ccc(OC(C)C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide?
The InChIKey is OPZRGHLSYJLPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)7-16-8-11-4-5-13(12(6-11)17(19)20)21-10(3)14(15)18/h4-6,9-10,16H,7-8H2,1-3H3,(H2,15,18).
What are the key properties of 2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide?
2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide has a molecular weight of 295.34 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide is sourced from PubChem (CID 63056530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).