1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine

C13H16N2O3 — CID 62065649

IUPAC1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccccc1CNCC1CCC=CO1
InChIInChI=1S/C13H16N2O3/c16-15(17)13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-18-12/h1-2,4-5,7-8,12,14H,3,6,9-10H2
InChIKeyQPOHVTLCKKXCHL-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.38
Rot. Bonds5

About 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine

1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine (PubChem CID 62065649) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine
PubChem CID62065649
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccccc1CNCC1CCC=CO1
InChIInChI=1S/C13H16N2O3/c16-15(17)13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-18-12/h1-2,4-5,7-8,12,14H,3,6,9-10H2
InChIKeyQPOHVTLCKKXCHL-UHFFFAOYSA-N
XLogP2.38
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.38
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-[(3-nitrophenyl)methyl]methanamine
CID 62504015
1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine
CID 116521381
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-methoxy-3-pyridinyl)methyl]methanamine
CID 55030405
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline
CID 62064727
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline
CID 104757629
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126967
N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163634
2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 63063831
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine (CID 62065649) is 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1ccccc1CNCC1CCC=CO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine?
The InChIKey is QPOHVTLCKKXCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-15(17)13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-18-12/h1-2,4-5,7-8,12,14H,3,6,9-10H2.
What are the key properties of 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine?
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine has a molecular weight of 248.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 62065649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).