N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline

C20H25N3O3 — CID 123830896

IUPACN-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline
SMILESCC(c1ccccc1)N(C)c1cc(C2CN(C)CCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O3/c1-15(16-7-5-4-6-8-16)22(3)19-13-17(9-10-18(19)23(24)25)20-14-21(2)11-12-26-20/h4-10,13,15,20H,11-12,14H2,1-3H3
InChIKeyHTIVCIATYLGVPQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.80
Rot. Bonds5

About N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline

N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline (PubChem CID 123830896) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline.

Molecular Properties

Compound NameN-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline
PubChem CID123830896
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline
SMILESCC(c1ccccc1)N(C)c1cc(C2CN(C)CCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O3/c1-15(16-7-5-4-6-8-16)22(3)19-13-17(9-10-18(19)23(24)25)20-14-21(2)11-12-26-20/h4-10,13,15,20H,11-12,14H2,1-3H3
InChIKeyHTIVCIATYLGVPQ-UHFFFAOYSA-N
XLogP3.80
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline?
The IUPAC name of N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline (CID 123830896) is N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline.
What is the SMILES notation for N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline?
The canonical SMILES for N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline is CC(c1ccccc1)N(C)c1cc(C2CN(C)CCO2)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline?
The InChIKey is HTIVCIATYLGVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15(16-7-5-4-6-8-16)22(3)19-13-17(9-10-18(19)23(24)25)20-14-21(2)11-12-26-20/h4-10,13,15,20H,11-12,14H2,1-3H3.
What are the key properties of N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline?
N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline has a molecular weight of 355.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(4-methylmorpholin-2-yl)-2-nitro-N-(1-phenylethyl)aniline is sourced from PubChem (CID 123830896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).