2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine

C14H20N2O3 — CID 63063831

IUPAC2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine
SMILESO=[N+]([O-])c1ccccc1CCNCC1CCCCO1
InChIInChI=1S/C14H20N2O3/c17-16(18)14-7-2-1-5-12(14)8-9-15-11-13-6-3-4-10-19-13/h1-2,5,7,13,15H,3-4,6,8-11H2
InChIKeyROQXGODBJQFRTN-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.30
Rot. Bonds6

About 2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine

2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine (PubChem CID 63063831) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine
PubChem CID63063831
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine
SMILESO=[N+]([O-])c1ccccc1CCNCC1CCCCO1
InChIInChI=1S/C14H20N2O3/c17-16(18)14-7-2-1-5-12(14)8-9-15-11-13-6-3-4-10-19-13/h1-2,5,7,13,15H,3-4,6,8-11H2
InChIKeyROQXGODBJQFRTN-UHFFFAOYSA-N
XLogP2.30
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine
CID 63061940
2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid
CID 113425613
2-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2874725
N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163634
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
N-[2-(2-nitrophenyl)ethyl]cyclooctanamine
CID 63063998
2-(2-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 717198
4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid
CID 175853447
N-methyl-2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
CID 107352212
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 28557215
2-(1H-indol-3-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 78914442
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine?
The IUPAC name of 2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine (CID 63063831) is 2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine is O=[N+]([O-])c1ccccc1CCNCC1CCCCO1.
What is the InChIKey of 2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine?
The InChIKey is ROQXGODBJQFRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c17-16(18)14-7-2-1-5-12(14)8-9-15-11-13-6-3-4-10-19-13/h1-2,5,7,13,15H,3-4,6,8-11H2.
What are the key properties of 2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine?
2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine has a molecular weight of 264.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine is sourced from PubChem (CID 63063831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).