3-(2-ethylphenyl)-N-oxidopentan-3-amine

C13H20NO- — CID 141431136

IUPAC3-(2-ethylphenyl)-N-oxidopentan-3-amine
SMILESCCc1ccccc1C(CC)(CC)N[O-]
InChIInChI=1S/C13H20NO/c1-4-11-9-7-8-10-12(11)13(5-2,6-3)14-15/h7-10,14H,4-6H2,1-3H3/q-1
InChIKeyJIAQKEONRAJMNC-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.35
Rot. Bonds5

About 3-(2-ethylphenyl)-N-oxidopentan-3-amine

3-(2-ethylphenyl)-N-oxidopentan-3-amine (PubChem CID 141431136) has the molecular formula C13H20NO- and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-N-oxidopentan-3-amine.

Molecular Properties

Compound Name3-(2-ethylphenyl)-N-oxidopentan-3-amine
PubChem CID141431136
Molecular FormulaC13H20NO-
Molecular Weight206.31 g/mol
Exact Mass206.16
IUPAC Name3-(2-ethylphenyl)-N-oxidopentan-3-amine
SMILESCCc1ccccc1C(CC)(CC)N[O-]
InChIInChI=1S/C13H20NO/c1-4-11-9-7-8-10-12(11)13(5-2,6-3)14-15/h7-10,14H,4-6H2,1-3H3/q-1
InChIKeyJIAQKEONRAJMNC-UHFFFAOYSA-N
XLogP3.35
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-N-oxidopentan-3-amine?
The IUPAC name of 3-(2-ethylphenyl)-N-oxidopentan-3-amine (CID 141431136) is 3-(2-ethylphenyl)-N-oxidopentan-3-amine.
What is the SMILES notation for 3-(2-ethylphenyl)-N-oxidopentan-3-amine?
The canonical SMILES for 3-(2-ethylphenyl)-N-oxidopentan-3-amine is CCc1ccccc1C(CC)(CC)N[O-].
What is the InChIKey of 3-(2-ethylphenyl)-N-oxidopentan-3-amine?
The InChIKey is JIAQKEONRAJMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO/c1-4-11-9-7-8-10-12(11)13(5-2,6-3)14-15/h7-10,14H,4-6H2,1-3H3/q-1.
What are the key properties of 3-(2-ethylphenyl)-N-oxidopentan-3-amine?
3-(2-ethylphenyl)-N-oxidopentan-3-amine has a molecular weight of 206.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-N-oxidopentan-3-amine is sourced from PubChem (CID 141431136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).