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

C17H21ClN2O3 — CID 2959881

IUPACN-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride
SMILESCCOc1ccc([N+](=O)[O-])cc1CNCCc1ccccc1.Cl
InChIInChI=1S/C17H20N2O3.ClH/c1-2-22-17-9-8-16(19(20)21)12-15(17)13-18-11-10-14-6-4-3-5-7-14;/h3-9,12,18H,2,10-11,13H2,1H3;1H
InChIKeyZKYOMCMXZWQDAI-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.75
Rot. Bonds8

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

N-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride (PubChem CID 2959881) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is N-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride
PubChem CID2959881
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC NameN-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride
SMILESCCOc1ccc([N+](=O)[O-])cc1CNCCc1ccccc1.Cl
InChIInChI=1S/C17H20N2O3.ClH/c1-2-22-17-9-8-16(19(20)21)12-15(17)13-18-11-10-14-6-4-3-5-7-14;/h3-9,12,18H,2,10-11,13H2,1H3;1H
InChIKeyZKYOMCMXZWQDAI-UHFFFAOYSA-N
XLogP3.75
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of N-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride (CID 2959881) is N-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for N-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride is CCOc1ccc([N+](=O)[O-])cc1CNCCc1ccccc1.Cl.
What is the InChIKey of N-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride?
The InChIKey is ZKYOMCMXZWQDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.ClH/c1-2-22-17-9-8-16(19(20)21)12-15(17)13-18-11-10-14-6-4-3-5-7-14;/h3-9,12,18H,2,10-11,13H2,1H3;1H.
What are the key properties of N-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride?
N-[(2-ethoxy-5-nitrophenyl)methyl]-2-phenylethanamine;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 3.75, 8 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]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 2959881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).