N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine

C18H20N2O3 — CID 133473991

IUPACN-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
SMILESCc1ccc(NC2CCOC(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O3/c1-13-7-8-16(17(11-13)20(21)22)19-15-9-10-23-18(12-15)14-5-3-2-4-6-14/h2-8,11,15,18-19H,9-10,12H2,1H3
InChIKeyGBTLRIZFTAXFJV-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.24
Rot. Bonds4

About N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine

N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine (PubChem CID 133473991) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
PubChem CID133473991
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
SMILESCc1ccc(NC2CCOC(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O3/c1-13-7-8-16(17(11-13)20(21)22)19-15-9-10-23-18(12-15)14-5-3-2-4-6-14/h2-8,11,15,18-19H,9-10,12H2,1H3
InChIKeyGBTLRIZFTAXFJV-UHFFFAOYSA-N
XLogP4.24
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.24
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

methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate
CID 133474056
N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine
CID 133474059
N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
CID 133474039
4-amino-3-nitro-N-(2-phenyloxan-4-yl)benzamide
CID 154862046
5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 115912369
N-(4-methyl-2-nitrophenyl)thian-3-amine
CID 55129449
4,6-dimethyl-N-(2-phenyloxan-4-yl)pyrimidin-2-amine
CID 133474071
7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863890
2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine
CID 133473641
4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
CID 103889115
4-methyl-2-nitro-N-(oxan-2-yloxy)aniline
CID 133389460
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine (CID 133473991) is N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine is Cc1ccc(NC2CCOC(c3ccccc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine?
The InChIKey is GBTLRIZFTAXFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-7-8-16(17(11-13)20(21)22)19-15-9-10-23-18(12-15)14-5-3-2-4-6-14/h2-8,11,15,18-19H,9-10,12H2,1H3.
What are the key properties of N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine?
N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine has a molecular weight of 312.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine is sourced from PubChem (CID 133473991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).