N-ethoxy-1-(4-nitrophenyl)methanamine

C9H12N2O3 — CID 60702951

IUPACN-ethoxy-1-(4-nitrophenyl)methanamine
SMILESCCONCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12N2O3/c1-2-14-10-7-8-3-5-9(6-4-8)11(12)13/h3-6,10H,2,7H2,1H3
InChIKeyQNPDKTLLRLFCQA-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.64
Rot. Bonds5

About N-ethoxy-1-(4-nitrophenyl)methanamine

N-ethoxy-1-(4-nitrophenyl)methanamine (PubChem CID 60702951) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is N-ethoxy-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-ethoxy-1-(4-nitrophenyl)methanamine
PubChem CID60702951
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC NameN-ethoxy-1-(4-nitrophenyl)methanamine
SMILESCCONCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12N2O3/c1-2-14-10-7-8-3-5-9(6-4-8)11(12)13/h3-6,10H,2,7H2,1H3
InChIKeyQNPDKTLLRLFCQA-UHFFFAOYSA-N
XLogP1.64
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.64
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-ethoxy-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-ethoxy-1-(4-nitrophenyl)methanamine (CID 60702951) is N-ethoxy-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-ethoxy-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-ethoxy-1-(4-nitrophenyl)methanamine is CCONCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethoxy-1-(4-nitrophenyl)methanamine?
The InChIKey is QNPDKTLLRLFCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-14-10-7-8-3-5-9(6-4-8)11(12)13/h3-6,10H,2,7H2,1H3.
What are the key properties of N-ethoxy-1-(4-nitrophenyl)methanamine?
N-ethoxy-1-(4-nitrophenyl)methanamine has a molecular weight of 196.21 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 60702951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).