1-(3-nitrophenyl)ethanamine

C8H10N2O2 — CID 591996

IUPAC1-(3-nitrophenyl)ethanamine
SMILESCC(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,9H2,1H3
InChIKeyAVIBPONLEKDCPQ-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.61
Rot. Bonds2

About 1-(3-nitrophenyl)ethanamine

1-(3-nitrophenyl)ethanamine (PubChem CID 591996) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethanamine
PubChem CID591996
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name1-(3-nitrophenyl)ethanamine
SMILESCC(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,9H2,1H3
InChIKeyAVIBPONLEKDCPQ-UHFFFAOYSA-N
XLogP1.61
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(3-nitrophenyl)ethanamine?
The IUPAC name of 1-(3-nitrophenyl)ethanamine (CID 591996) is 1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for 1-(3-nitrophenyl)ethanamine?
The canonical SMILES for 1-(3-nitrophenyl)ethanamine is CC(N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)ethanamine?
The InChIKey is AVIBPONLEKDCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,9H2,1H3.
What are the key properties of 1-(3-nitrophenyl)ethanamine?
1-(3-nitrophenyl)ethanamine has a molecular weight of 166.18 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 591996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).