[2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone

C13H17N3O4 — CID 114398165

IUPAC[2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCOC(CN)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-9-4-10(6-11(5-9)16(18)19)13(17)15-2-3-20-12(7-14)8-15/h4-6,12H,2-3,7-8,14H2,1H3
InChIKeyXFFCVMVSSLCWGV-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.70
Rot. Bonds3

About [2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone

[2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone (PubChem CID 114398165) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
PubChem CID114398165
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCOC(CN)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-9-4-10(6-11(5-9)16(18)19)13(17)15-2-3-20-12(7-14)8-15/h4-6,12H,2-3,7-8,14H2,1H3
InChIKeyXFFCVMVSSLCWGV-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
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-(aminomethyl)morpholin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 61336812
[2-(aminomethyl)morpholin-4-yl]-(3,5-dihydroxyphenyl)methanone
CID 107702086
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
CID 113396275
[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone
CID 81210603
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
[(2R)-2-(aminomethyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 42252437
[(2S)-2-(aminomethyl)morpholin-4-yl]-(4-methoxyphenyl)methanone
CID 42252495
[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 79831471
(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997266
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
CID 115869211
(2-amino-5-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 62155670
[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 60587125

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone?
The IUPAC name of [2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone (CID 114398165) is [2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone is Cc1cc(C(=O)N2CCOC(CN)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of [2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone?
The InChIKey is XFFCVMVSSLCWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-4-10(6-11(5-9)16(18)19)13(17)15-2-3-20-12(7-14)8-15/h4-6,12H,2-3,7-8,14H2,1H3.
What are the key properties of [2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone?
[2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone has a molecular weight of 279.30 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 114398165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).