1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine

C14H20N2O3 — CID 116521381

IUPAC1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine
SMILESCC1(C)CCC(CNCc2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C14H20N2O3/c1-14(2)8-7-12(19-14)10-15-9-11-5-3-4-6-13(11)16(17)18/h3-6,12,15H,7-10H2,1-2H3
InChIKeyZGOUNOMPFGDJLA-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.64
Rot. Bonds5

About 1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine

1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine (PubChem CID 116521381) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine
PubChem CID116521381
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine
SMILESCC1(C)CCC(CNCc2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C14H20N2O3/c1-14(2)8-7-12(19-14)10-15-9-11-5-3-4-6-13(11)16(17)18/h3-6,12,15H,7-10H2,1-2H3
InChIKeyZGOUNOMPFGDJLA-UHFFFAOYSA-N
XLogP2.64
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine
CID 62065649
N-[(1-methylcyclobutyl)methyl]-1-(2-nitrophenyl)methanamine
CID 103735801
1-(5,5-dimethyloxolan-2-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 116521375
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-phenylethanamine
CID 116521126
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126967
N-[(2-methylphenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896894
N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163634
7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863148
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine (CID 116521381) is 1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine is CC1(C)CCC(CNCc2ccccc2[N+](=O)[O-])O1.
What is the InChIKey of 1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine?
The InChIKey is ZGOUNOMPFGDJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2)8-7-12(19-14)10-15-9-11-5-3-4-6-13(11)16(17)18/h3-6,12,15H,7-10H2,1-2H3.
What are the key properties of 1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine?
1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine has a molecular weight of 264.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 116521381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).