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

C13H18N2O4 — CID 81154406

IUPACN-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine
SMILESCOc1cc(CNC2CCCOC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-18-13-6-10(5-12(7-13)15(16)17)8-14-11-3-2-4-19-9-11/h5-7,11,14H,2-4,8-9H2,1H3
InChIKeySUIDYKPEMWHUCP-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.87
Rot. Bonds5

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

N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine (PubChem CID 81154406) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine
PubChem CID81154406
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine
SMILESCOc1cc(CNC2CCCOC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-18-13-6-10(5-12(7-13)15(16)17)8-14-11-3-2-4-19-9-11/h5-7,11,14H,2-4,8-9H2,1H3
InChIKeySUIDYKPEMWHUCP-UHFFFAOYSA-N
XLogP1.87
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.87
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

N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
CID 81144605
N-[(4-methoxyphenyl)methyl]oxan-3-amine
CID 63360174
N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine
CID 69079422
2-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-amine
CID 81154770
N-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 81155477
N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine
CID 106469361
N-[(3,4-dimethoxyphenyl)methyl]oxan-3-amine
CID 63360173
N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-amine
CID 122564765
1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 81154711
N-[(4-methoxyphenyl)methyl]oxolan-3-amine
CID 63332037
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine
CID 81155058

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine?
The IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine (CID 81154406) is N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine.
What is the SMILES notation for N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine?
The canonical SMILES for N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine is COc1cc(CNC2CCCOC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine?
The InChIKey is SUIDYKPEMWHUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-13-6-10(5-12(7-13)15(16)17)8-14-11-3-2-4-19-9-11/h5-7,11,14H,2-4,8-9H2,1H3.
What are the key properties of N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine?
N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine has a molecular weight of 266.30 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine is sourced from PubChem (CID 81154406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).