N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine

C13H18N2O4 — CID 63061940

IUPACN-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccccc1CCNCC1COCCO1
InChIInChI=1S/C13H18N2O4/c16-15(17)13-4-2-1-3-11(13)5-6-14-9-12-10-18-7-8-19-12/h1-4,12,14H,5-10H2
InChIKeyHSXNGKOCOJYSHX-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.14
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine

N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine (PubChem CID 63061940) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine
PubChem CID63061940
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccccc1CCNCC1COCCO1
InChIInChI=1S/C13H18N2O4/c16-15(17)13-4-2-1-3-11(13)5-6-14-9-12-10-18-7-8-19-12/h1-4,12,14H,5-10H2
InChIKeyHSXNGKOCOJYSHX-UHFFFAOYSA-N
XLogP1.14
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 63063831
1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 113375007
N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine
CID 103964000
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine
CID 79222543
3-[2-(2-nitrophenyl)ethyl]-N-propyloxan-4-amine
CID 106469499
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
N-[(1-methylcyclopentyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63821333
N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163634
N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63061772
CID 70926848
CID 70926848

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine (CID 63061940) is N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine is O=[N+]([O-])c1ccccc1CCNCC1COCCO1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine?
The InChIKey is HSXNGKOCOJYSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-15(17)13-4-2-1-3-11(13)5-6-14-9-12-10-18-7-8-19-12/h1-4,12,14H,5-10H2.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine?
N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine has a molecular weight of 266.30 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine is sourced from PubChem (CID 63061940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).