N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine

C18H20N2O4 — CID 133474059

IUPACN-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine
SMILESCOc1cc(NC2CCOC(c3ccccc3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-23-18-12-14(7-8-16(18)20(21)22)19-15-9-10-24-17(11-15)13-5-3-2-4-6-13/h2-8,12,15,17,19H,9-11H2,1H3
InChIKeyJREQQTWEGGMHKX-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.94
Rot. Bonds5

About N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine

N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine (PubChem CID 133474059) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine.

Molecular Properties

Compound NameN-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine
PubChem CID133474059
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine
SMILESCOc1cc(NC2CCOC(c3ccccc3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-23-18-12-14(7-8-16(18)20(21)22)19-15-9-10-24-17(11-15)13-5-3-2-4-6-13/h2-8,12,15,17,19H,9-11H2,1H3
InChIKeyJREQQTWEGGMHKX-UHFFFAOYSA-N
XLogP3.94
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.94
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-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
CID 133474039
N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
CID 133473991
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate
CID 133474056
N-(3-methoxy-4-nitrophenyl)morpholin-4-amine
CID 83026270
cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol
CID 99857886
1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 86709974
4-amino-3-nitro-N-(2-phenyloxan-4-yl)benzamide
CID 154862046
N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine
CID 82865046
N-(3-methoxy-4-nitrophenyl)-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 133319923
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine
CID 133320558

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine?
The IUPAC name of N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine (CID 133474059) is N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine.
What is the SMILES notation for N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine?
The canonical SMILES for N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine is COc1cc(NC2CCOC(c3ccccc3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine?
The InChIKey is JREQQTWEGGMHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-23-18-12-14(7-8-16(18)20(21)22)19-15-9-10-24-17(11-15)13-5-3-2-4-6-13/h2-8,12,15,17,19H,9-11H2,1H3.
What are the key properties of N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine?
N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine has a molecular weight of 328.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine is sourced from PubChem (CID 133474059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).