[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone

C15H21N3O4 — CID 124627712

IUPAC[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCO[C@@H](CN(C)C)C1
InChIInChI=1S/C15H21N3O4/c1-11-5-4-6-13(18(20)21)14(11)15(19)17-7-8-22-12(10-17)9-16(2)3/h4-6,12H,7-10H2,1-3H3/t12-/m0/s1
InChIKeyIFWPJIBDUUVRFA-LBPRGKRZSA-N
MW307.35 g/mol
LogP1.31
Rot. Bonds4

About [(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone

[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone (PubChem CID 124627712) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is [(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone
PubChem CID124627712
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCO[C@@H](CN(C)C)C1
InChIInChI=1S/C15H21N3O4/c1-11-5-4-6-13(18(20)21)14(11)15(19)17-7-8-22-12(10-17)9-16(2)3/h4-6,12H,7-10H2,1-3H3/t12-/m0/s1
InChIKeyIFWPJIBDUUVRFA-LBPRGKRZSA-N
XLogP1.31
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.31
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'}

Analyze [(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 114801733
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-nitrophenyl)methanone
CID 115313998
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 80677628
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 103975798
(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 115678605
[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81210238
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone?
The IUPAC name of [(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone (CID 124627712) is [(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone.
What is the SMILES notation for [(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone?
The canonical SMILES for [(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone is Cc1cccc([N+](=O)[O-])c1C(=O)N1CCO[C@@H](CN(C)C)C1.
What is the InChIKey of [(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone?
The InChIKey is IFWPJIBDUUVRFA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-11-5-4-6-13(18(20)21)14(11)15(19)17-7-8-22-12(10-17)9-16(2)3/h4-6,12H,7-10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone?
[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone has a molecular weight of 307.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone is sourced from PubChem (CID 124627712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).