2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine

C15H22N2O4 — CID 63557350

IUPAC2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1cc([N+](=O)[O-])ccc1OC1CCOC1
InChIInChI=1S/C15H22N2O4/c1-11(2)8-16-9-12-7-13(17(18)19)3-4-15(12)21-14-5-6-20-10-14/h3-4,7,11,14,16H,5-6,8-10H2,1-2H3
InChIKeyKSGNVSDOAKSXMO-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.51
Rot. Bonds7

About 2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine

2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine (PubChem CID 63557350) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
PubChem CID63557350
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1cc([N+](=O)[O-])ccc1OC1CCOC1
InChIInChI=1S/C15H22N2O4/c1-11(2)8-16-9-12-7-13(17(18)19)3-4-15(12)21-14-5-6-20-10-14/h3-4,7,11,14,16H,5-6,8-10H2,1-2H3
InChIKeyKSGNVSDOAKSXMO-UHFFFAOYSA-N
XLogP2.51
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.51
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-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
CID 63937221
N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63937023
N-[[5-methoxy-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63936014
N-[(2-cyclopentyloxy-5-nitrophenyl)methyl]ethanamine
CID 43472722
1-(2-cyclohexyloxy-5-nitrophenyl)-N-methylmethanamine
CID 43472649
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464
2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile
CID 55148560
2-methyl-N-[[5-nitro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056756
(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol
CID 104890357
N-[[5-fluoro-2-(oxolan-3-yloxy)phenyl]methyl]ethanamine
CID 107695497
N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 79166849
N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
CID 63557345

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine (CID 63557350) is 2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine is CC(C)CNCc1cc([N+](=O)[O-])ccc1OC1CCOC1.
What is the InChIKey of 2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine?
The InChIKey is KSGNVSDOAKSXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(2)8-16-9-12-7-13(17(18)19)3-4-15(12)21-14-5-6-20-10-14/h3-4,7,11,14,16H,5-6,8-10H2,1-2H3.
What are the key properties of 2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine?
2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine has a molecular weight of 294.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63557350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).