(3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone

C14H19N3O4 — CID 62681407

IUPAC(3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])c(N)c2)CC(C)(C)O1
InChIInChI=1S/C14H19N3O4/c1-9-7-16(8-14(2,3)21-9)13(18)10-4-5-12(17(19)20)11(15)6-10/h4-6,9H,7-8,15H2,1-3H3
InChIKeyHPWDEDDLKKMTCT-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.82
Rot. Bonds2

About (3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone

(3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone (PubChem CID 62681407) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
PubChem CID62681407
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])c(N)c2)CC(C)(C)O1
InChIInChI=1S/C14H19N3O4/c1-9-7-16(8-14(2,3)21-9)13(18)10-4-5-12(17(19)20)11(15)6-10/h4-6,9H,7-8,15H2,1-3H3
InChIKeyHPWDEDDLKKMTCT-UHFFFAOYSA-N
XLogP1.82
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 47432382
(5-amino-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 62161116
(3-amino-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 115548782
(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358237
[4-(aminomethyl)phenyl]-[(6S)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 129366969
(3-amino-4-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967044
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 79831111
(5-amino-2-methylphenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone;hydrochloride
CID 120625558
(3-amino-4-bromophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776065
(3-amino-4-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776108
[5-(aminomethyl)furan-2-yl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 124517050

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone?
The IUPAC name of (3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone (CID 62681407) is (3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone?
The canonical SMILES for (3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2ccc([N+](=O)[O-])c(N)c2)CC(C)(C)O1.
What is the InChIKey of (3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone?
The InChIKey is HPWDEDDLKKMTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-7-16(8-14(2,3)21-9)13(18)10-4-5-12(17(19)20)11(15)6-10/h4-6,9H,7-8,15H2,1-3H3.
What are the key properties of (3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone?
(3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone has a molecular weight of 293.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 62681407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).