2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine

C18H19N3O5 — CID 118210723

IUPAC2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine
SMILESCNCC(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C1CC1
InChIInChI=1S/C18H19N3O5/c1-19-12-18(14-7-8-14,13-5-3-2-4-6-13)26-17-10-9-15(20(22)23)11-16(17)21(24)25/h2-6,9-11,14,19H,7-8,12H2,1H3
InChIKeyHQZWVTXGTMVXLC-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.41
Rot. Bonds8

About 2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine

2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine (PubChem CID 118210723) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine.

Molecular Properties

Compound Name2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine
PubChem CID118210723
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine
SMILESCNCC(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C1CC1
InChIInChI=1S/C18H19N3O5/c1-19-12-18(14-7-8-14,13-5-3-2-4-6-13)26-17-10-9-15(20(22)23)11-16(17)21(24)25/h2-6,9-11,14,19H,7-8,12H2,1H3
InChIKeyHQZWVTXGTMVXLC-UHFFFAOYSA-N
XLogP3.41
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine?
The IUPAC name of 2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine (CID 118210723) is 2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine.
What is the SMILES notation for 2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine?
The canonical SMILES for 2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine is CNCC(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine?
The InChIKey is HQZWVTXGTMVXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-19-12-18(14-7-8-14,13-5-3-2-4-6-13)26-17-10-9-15(20(22)23)11-16(17)21(24)25/h2-6,9-11,14,19H,7-8,12H2,1H3.
What are the key properties of 2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine?
2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine has a molecular weight of 357.37 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine is sourced from PubChem (CID 118210723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).