[4-(4-nitrophenyl)oxan-4-yl]methanamine

C12H16N2O3 — CID 16641709

IUPAC[4-(4-nitrophenyl)oxan-4-yl]methanamine
SMILESNCC1(c2ccc([N+](=O)[O-])cc2)CCOCC1
InChIInChI=1S/C12H16N2O3/c13-9-12(5-7-17-8-6-12)10-1-3-11(4-2-10)14(15)16/h1-4H,5-9,13H2
InChIKeyCEZLQHBWZCCGON-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.60
Rot. Bonds3

About [4-(4-nitrophenyl)oxan-4-yl]methanamine

[4-(4-nitrophenyl)oxan-4-yl]methanamine (PubChem CID 16641709) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [4-(4-nitrophenyl)oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(4-nitrophenyl)oxan-4-yl]methanamine
PubChem CID16641709
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[4-(4-nitrophenyl)oxan-4-yl]methanamine
SMILESNCC1(c2ccc([N+](=O)[O-])cc2)CCOCC1
InChIInChI=1S/C12H16N2O3/c13-9-12(5-7-17-8-6-12)10-1-3-11(4-2-10)14(15)16/h1-4H,5-9,13H2
InChIKeyCEZLQHBWZCCGON-UHFFFAOYSA-N
XLogP1.60
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.60
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-(4-nitrophenyl)cyclopropyl]methanamine
CID 16641700
(4-pyridin-4-yloxan-4-yl)methanamine
CID 80524202
3-fluoro-3-(4-nitrophenyl)oxolane
CID 164678965
4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450259
1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene
CID 59362303
[4-[4-(oxan-4-ylidenemethyl)phenyl]oxan-4-yl]methanamine
CID 136562184
[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine
CID 65395301
2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane
CID 118979580
4-[(2,4-dinitrophenyl)methyl]oxan-4-amine
CID 66222657
4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide
CID 107744257
2-[1-(aminomethyl)cyclopentyl]-4-nitrophenol
CID 117344881
2-[1-(aminomethyl)cyclobutyl]-4-nitrophenol
CID 117317956

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)oxan-4-yl]methanamine?
The IUPAC name of [4-(4-nitrophenyl)oxan-4-yl]methanamine (CID 16641709) is [4-(4-nitrophenyl)oxan-4-yl]methanamine.
What is the SMILES notation for [4-(4-nitrophenyl)oxan-4-yl]methanamine?
The canonical SMILES for [4-(4-nitrophenyl)oxan-4-yl]methanamine is NCC1(c2ccc([N+](=O)[O-])cc2)CCOCC1.
What is the InChIKey of [4-(4-nitrophenyl)oxan-4-yl]methanamine?
The InChIKey is CEZLQHBWZCCGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-9-12(5-7-17-8-6-12)10-1-3-11(4-2-10)14(15)16/h1-4H,5-9,13H2.
What are the key properties of [4-(4-nitrophenyl)oxan-4-yl]methanamine?
[4-(4-nitrophenyl)oxan-4-yl]methanamine has a molecular weight of 236.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)oxan-4-yl]methanamine is sourced from PubChem (CID 16641709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).