2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide

C12H17N3O4 — CID 43311885

IUPAC2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
SMILESCNCc1ccc(OCC(C)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-8(12(13)16)7-19-11-4-3-9(6-14-2)5-10(11)15(17)18/h3-5,8,14H,6-7H2,1-2H3,(H2,13,16)
InChIKeyNOBOMNPGWOQRNI-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.81
Rot. Bonds7

About 2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide

2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide (PubChem CID 43311885) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide.

Molecular Properties

Compound Name2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
PubChem CID43311885
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
SMILESCNCc1ccc(OCC(C)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-8(12(13)16)7-19-11-4-3-9(6-14-2)5-10(11)15(17)18/h3-5,8,14H,6-7H2,1-2H3,(H2,13,16)
InChIKeyNOBOMNPGWOQRNI-UHFFFAOYSA-N
XLogP0.81
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.81
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

1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 113382678
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
N-methyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277695
N,N-dimethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277702
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 43312324
ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
CID 64667305
2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide
CID 63056530
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
CID 43383665
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide
CID 82152175
2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
CID 64667306
N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
CID 54939519

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide?
The IUPAC name of 2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide (CID 43311885) is 2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide.
What is the SMILES notation for 2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide?
The canonical SMILES for 2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide is CNCc1ccc(OCC(C)C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide?
The InChIKey is NOBOMNPGWOQRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(12(13)16)7-19-11-4-3-9(6-14-2)5-10(11)15(17)18/h3-5,8,14H,6-7H2,1-2H3,(H2,13,16).
What are the key properties of 2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide?
2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide has a molecular weight of 267.28 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide is sourced from PubChem (CID 43311885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).