3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide

C15H21N3O4 — CID 41013296

IUPAC3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC[C@@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c1-10(2)17-15(19)11-5-6-13(14(8-11)18(20)21)16-9-12-4-3-7-22-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyQFUKTFXEQSDVHU-LBPRGKRZSA-N
MW307.35 g/mol
LogP2.32
Rot. Bonds6

About 3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide

3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide (PubChem CID 41013296) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
PubChem CID41013296
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC[C@@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c1-10(2)17-15(19)11-5-6-13(14(8-11)18(20)21)16-9-12-4-3-7-22-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyQFUKTFXEQSDVHU-LBPRGKRZSA-N
XLogP2.32
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.32
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-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide
CID 9187125
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
5-amino-2-[[(2R)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 100641884
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133344086
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 7123560

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide (CID 41013296) is 3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NC[C@@H]2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide?
The InChIKey is QFUKTFXEQSDVHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10(2)17-15(19)11-5-6-13(14(8-11)18(20)21)16-9-12-4-3-7-22-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of 3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide?
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide has a molecular weight of 307.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 41013296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).