N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride

C12H18ClN3O4 — CID 119502504

IUPACN-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride
SMILESCNCCNC(=O)CCOc1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4.ClH/c1-13-7-8-14-12(16)6-9-19-11-5-3-2-4-10(11)15(17)18;/h2-5,13H,6-9H2,1H3,(H,14,16);1H
InChIKeyTWSBDSIKMNEESY-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.12
Rot. Bonds8

About N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride

N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride (PubChem CID 119502504) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride
PubChem CID119502504
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC NameN-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride
SMILESCNCCNC(=O)CCOc1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4.ClH/c1-13-7-8-14-12(16)6-9-19-11-5-3-2-4-10(11)15(17)18;/h2-5,13H,6-9H2,1H3,(H,14,16);1H
InChIKeyTWSBDSIKMNEESY-UHFFFAOYSA-N
XLogP1.12
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride (CID 119502504) is N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride is CNCCNC(=O)CCOc1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride?
The InChIKey is TWSBDSIKMNEESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4.ClH/c1-13-7-8-14-12(16)6-9-19-11-5-3-2-4-10(11)15(17)18;/h2-5,13H,6-9H2,1H3,(H,14,16);1H.
What are the key properties of N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride?
N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride has a molecular weight of 303.75 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride is sourced from PubChem (CID 119502504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).