2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone

C15H21N3O4 — CID 60501292

IUPAC2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone
SMILESCc1c(CN(C)CC(=O)N2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-12-13(4-3-5-14(12)18(20)21)10-16(2)11-15(19)17-6-8-22-9-7-17/h3-5H,6-11H2,1-2H3
InChIKeyOOYNVMYRZIIJDN-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.19
Rot. Bonds5

About 2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone

2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone (PubChem CID 60501292) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone
PubChem CID60501292
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone
SMILESCc1c(CN(C)CC(=O)N2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-12-13(4-3-5-14(12)18(20)21)10-16(2)11-15(19)17-6-8-22-9-7-17/h3-5H,6-11H2,1-2H3
InChIKeyOOYNVMYRZIIJDN-UHFFFAOYSA-N
XLogP1.19
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.19
H-Bond Donors ≤ 50
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-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748
2-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl-methylamino]-1-morpholin-4-ylethanone
CID 8711791
4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid
CID 62905588
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]-1-morpholin-4-ylethanone
CID 167882816
2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
CID 113457484
2-[(5-chloroquinolin-8-yl)methyl-methylamino]-1-morpholin-4-ylethanone
CID 60570856
2-[(5-fluoroquinolin-8-yl)methyl-methylamino]-1-morpholin-4-ylethanone
CID 60501294
1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine
CID 81491325
2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 120835856
[1-(2-methyl-3-nitrobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490741
3-[(2-methyl-3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740800

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone (CID 60501292) is 2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone is Cc1c(CN(C)CC(=O)N2CCOCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone?
The InChIKey is OOYNVMYRZIIJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-12-13(4-3-5-14(12)18(20)21)10-16(2)11-15(19)17-6-8-22-9-7-17/h3-5H,6-11H2,1-2H3.
What are the key properties of 2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone?
2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone has a molecular weight of 307.35 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone is sourced from PubChem (CID 60501292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).