N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine

C17H20N2O4 — CID 2251015

IUPACN-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESCOc1ccc(OC)c(CNCCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H20N2O4/c1-22-16-7-8-17(23-2)14(11-16)12-18-10-9-13-3-5-15(6-4-13)19(20)21/h3-8,11,18H,9-10,12H2,1-2H3
InChIKeyQDBNHZZZUSIPNF-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.94
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine

N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine (PubChem CID 2251015) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine
PubChem CID2251015
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESCOc1ccc(OC)c(CNCCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H20N2O4/c1-22-16-7-8-17(23-2)14(11-16)12-18-10-9-13-3-5-15(6-4-13)19(20)21/h3-8,11,18H,9-10,12H2,1-2H3
InChIKeyQDBNHZZZUSIPNF-UHFFFAOYSA-N
XLogP2.94
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine (CID 2251015) is N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine is COc1ccc(OC)c(CNCCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The InChIKey is QDBNHZZZUSIPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-16-7-8-17(23-2)14(11-16)12-18-10-9-13-3-5-15(6-4-13)19(20)21/h3-8,11,18H,9-10,12H2,1-2H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine has a molecular weight of 316.36 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 2251015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).