3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide

C14H21N3O4 — CID 111750469

IUPAC3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide
SMILESCN(CCC(=O)Nc1ccccc1[N+](=O)[O-])CC(C)(C)O
InChIInChI=1S/C14H21N3O4/c1-14(2,19)10-16(3)9-8-13(18)15-11-6-4-5-7-12(11)17(20)21/h4-7,19H,8-10H2,1-3H3,(H,15,18)
InChIKeyXFLGVDOFHMVLAN-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.63
Rot. Bonds7

About 3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide

3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide (PubChem CID 111750469) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide
PubChem CID111750469
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide
SMILESCN(CCC(=O)Nc1ccccc1[N+](=O)[O-])CC(C)(C)O
InChIInChI=1S/C14H21N3O4/c1-14(2,19)10-16(3)9-8-13(18)15-11-6-4-5-7-12(11)17(20)21/h4-7,19H,8-10H2,1-3H3,(H,15,18)
InChIKeyXFLGVDOFHMVLAN-UHFFFAOYSA-N
XLogP1.63
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
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

N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
N-cyclopropyl-2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9053004
3-chloro-2,2-dimethyl-N-(2-nitrophenyl)propanamide
CID 63679610
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
2-[bis(2-methoxyethyl)amino]-N-(2-nitrophenyl)acetamide
CID 31013542
3-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-(2-chlorophenyl)propanamide;hydrochloride
CID 119928884
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 55766229
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008367

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide (CID 111750469) is 3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide is CN(CCC(=O)Nc1ccccc1[N+](=O)[O-])CC(C)(C)O.
What is the InChIKey of 3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide?
The InChIKey is XFLGVDOFHMVLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,19)10-16(3)9-8-13(18)15-11-6-4-5-7-12(11)17(20)21/h4-7,19H,8-10H2,1-3H3,(H,15,18).
What are the key properties of 3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide?
3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide has a molecular weight of 295.34 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 111750469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).