3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide

C11H15N3O4 — CID 81150060

IUPAC3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
SMILESCOc1cc(CNCCC(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-18-10-5-8(4-9(6-10)14(16)17)7-13-3-2-11(12)15/h4-6,13H,2-3,7H2,1H3,(H2,12,15)
InChIKeyKMRSTDRCLNQUIV-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.57
Rot. Bonds7

About 3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide

3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide (PubChem CID 81150060) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide.

Molecular Properties

Compound Name3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
PubChem CID81150060
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
SMILESCOc1cc(CNCCC(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-18-10-5-8(4-9(6-10)14(16)17)7-13-3-2-11(12)15/h4-6,13H,2-3,7H2,1H3,(H2,12,15)
InChIKeyKMRSTDRCLNQUIV-UHFFFAOYSA-N
XLogP0.57
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.57
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

2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
CID 116643816
N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
CID 81145400
N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 115356370
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-3-ylethanamine
CID 81150360
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 81150404
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106046351

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide?
The IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide (CID 81150060) is 3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide.
What is the SMILES notation for 3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide?
The canonical SMILES for 3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide is COc1cc(CNCCC(N)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide?
The InChIKey is KMRSTDRCLNQUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-18-10-5-8(4-9(6-10)14(16)17)7-13-3-2-11(12)15/h4-6,13H,2-3,7H2,1H3,(H2,12,15).
What are the key properties of 3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide?
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide has a molecular weight of 253.26 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide is sourced from PubChem (CID 81150060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).