N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride

C11H17ClN2O3 — CID 2983466

IUPACN-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCC.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-3-12-8-9-7-10(13(14)15)5-6-11(9)16-4-2;/h5-7,12H,3-4,8H2,1-2H3;1H
InChIKeyIWRJOLABTJPCRW-UHFFFAOYSA-N
MW260.72 g/mol
LogP2.52
Rot. Bonds6

About N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride

N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride (PubChem CID 2983466) has the molecular formula C11H17ClN2O3 and a molecular weight of 260.72 g/mol. Its IUPAC name is N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride
PubChem CID2983466
Molecular FormulaC11H17ClN2O3
Molecular Weight260.72 g/mol
Exact Mass260.09
IUPAC NameN-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCC.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-3-12-8-9-7-10(13(14)15)5-6-11(9)16-4-2;/h5-7,12H,3-4,8H2,1-2H3;1H
InChIKeyIWRJOLABTJPCRW-UHFFFAOYSA-N
XLogP2.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride (CID 2983466) is N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride is CCNCc1cc([N+](=O)[O-])ccc1OCC.Cl.
What is the InChIKey of N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride?
The InChIKey is IWRJOLABTJPCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3.ClH/c1-3-12-8-9-7-10(13(14)15)5-6-11(9)16-4-2;/h5-7,12H,3-4,8H2,1-2H3;1H.
What are the key properties of N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride?
N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride has a molecular weight of 260.72 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 2983466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).