[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone

C13H17N3O4 — CID 81484249

IUPAC[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
SMILESCC(N)C1CN(C(=O)c2ccccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H17N3O4/c1-9(14)12-8-15(6-7-20-12)13(17)10-4-2-3-5-11(10)16(18)19/h2-5,9,12H,6-8,14H2,1H3
InChIKeyCUXQMWQDRFSTTB-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.78
Rot. Bonds3

About [2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone

[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone (PubChem CID 81484249) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
PubChem CID81484249
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
SMILESCC(N)C1CN(C(=O)c2ccccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H17N3O4/c1-9(14)12-8-15(6-7-20-12)13(17)10-4-2-3-5-11(10)16(18)19/h2-5,9,12H,6-8,14H2,1H3
InChIKeyCUXQMWQDRFSTTB-UHFFFAOYSA-N
XLogP0.78
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
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

[2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
CID 115737892
[2-(1-aminoethyl)morpholin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 81484165
[2-(1-aminoethyl)morpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 81487374
[2-(1-aminoethyl)morpholin-4-yl]-(5-nitrofuran-2-yl)methanone
CID 81484873
[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81210238
[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2,3-dichlorophenyl)methanone
CID 98010838
(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 115678605
2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid
CID 66421162
[2-(1-aminoethyl)morpholin-4-yl]-(3-bromo-2-fluorophenyl)methanone
CID 107956289
1-[4-[(2-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81490216
[2-(1-aminoethyl)morpholin-4-yl]-naphthalen-2-ylmethanone
CID 81485463
[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
CID 115936406

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone (CID 81484249) is [2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone is CC(N)C1CN(C(=O)c2ccccc2[N+](=O)[O-])CCO1.
What is the InChIKey of [2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone?
The InChIKey is CUXQMWQDRFSTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9(14)12-8-15(6-7-20-12)13(17)10-4-2-3-5-11(10)16(18)19/h2-5,9,12H,6-8,14H2,1H3.
What are the key properties of [2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone?
[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone has a molecular weight of 279.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 81484249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).