N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine

C14H21N3O3 — CID 107351494

IUPACN,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine
SMILESCNc1c(CN(C)C2CCOC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-10-12(7-8-20-10)16(3)9-11-5-4-6-13(17(18)19)14(11)15-2/h4-6,10,12,15H,7-9H2,1-3H3
InChIKeyDXFHUIOZPYXQBD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.25
Rot. Bonds5

About N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine

N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine (PubChem CID 107351494) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine.

Molecular Properties

Compound NameN,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine
PubChem CID107351494
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine
SMILESCNc1c(CN(C)C2CCOC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-10-12(7-8-20-10)16(3)9-11-5-4-6-13(17(18)19)14(11)15-2/h4-6,10,12,15H,7-9H2,1-3H3
InChIKeyDXFHUIOZPYXQBD-UHFFFAOYSA-N
XLogP2.25
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
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-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
CID 107351113
N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine
CID 107350912
N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351334
N-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351297
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,2-dimethyloxolan-3-amine
CID 82743198
N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
CID 107352339
N,2-dimethyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]oxolan-3-amine
CID 82754523
2-[(2-hydrazinyl-3-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
CID 107353144
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
N-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350871
N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline
CID 107352196
1-(2-hydrazinyl-3-nitrophenyl)-N,N-dimethylmethanamine
CID 107353006

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine?
The IUPAC name of N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine (CID 107351494) is N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine.
What is the SMILES notation for N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine?
The canonical SMILES for N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine is CNc1c(CN(C)C2CCOC2C)cccc1[N+](=O)[O-].
What is the InChIKey of N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine?
The InChIKey is DXFHUIOZPYXQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-12(7-8-20-10)16(3)9-11-5-4-6-13(17(18)19)14(11)15-2/h4-6,10,12,15H,7-9H2,1-3H3.
What are the key properties of N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine?
N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine has a molecular weight of 279.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine is sourced from PubChem (CID 107351494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).