N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine

C15H22N2O4 — CID 106469361

IUPACN-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine
SMILESCCNC1CCOCC1Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-3-16-15-4-5-21-10-12(15)6-11-7-13(17(18)19)9-14(8-11)20-2/h7-9,12,15-16H,3-6,10H2,1-2H3
InChIKeyODWHBLBBRPXQRQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.16
Rot. Bonds6

About N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine

N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine (PubChem CID 106469361) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine.

Molecular Properties

Compound NameN-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine
PubChem CID106469361
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine
SMILESCCNC1CCOCC1Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-3-16-15-4-5-21-10-12(15)6-11-7-13(17(18)19)9-14(8-11)20-2/h7-9,12,15-16H,3-6,10H2,1-2H3
InChIKeyODWHBLBBRPXQRQ-UHFFFAOYSA-N
XLogP2.16
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(3-methoxy-5-nitrophenyl)methyl]-N-methylcyclohexan-1-amine
CID 81154660
N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine
CID 81154406
2-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-ol
CID 81165740
4-ethyl-2-[(3-methoxy-5-nitrophenyl)methyl]cyclohexan-1-ol
CID 81159014
N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 115980837
(3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine
CID 97177537
2-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-amine
CID 81154770
1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene
CID 81166119
N-ethyl-3-[[(3-methoxyphenyl)methyl-methylamino]methyl]oxan-4-amine
CID 103059827
N-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 81155477
3-[(4-methoxyphenyl)methyl]-N-methyloxan-4-amine
CID 71648106
N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]oxan-4-amine
CID 106469390

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine?
The IUPAC name of N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine (CID 106469361) is N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine.
What is the SMILES notation for N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine?
The canonical SMILES for N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine is CCNC1CCOCC1Cc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine?
The InChIKey is ODWHBLBBRPXQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-16-15-4-5-21-10-12(15)6-11-7-13(17(18)19)9-14(8-11)20-2/h7-9,12,15-16H,3-6,10H2,1-2H3.
What are the key properties of N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine?
N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine has a molecular weight of 294.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine is sourced from PubChem (CID 106469361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).