3-ethanimidoylheptan-1-amine

C9H20N2 — CID 58733709

IUPAC3-ethanimidoylheptan-1-amine
SMILES[H]/N=C(\C)C(CCN)CCCC
InChIInChI=1S/C9H20N2/c1-3-4-5-9(6-7-10)8(2)11/h9,11H,3-7,10H2,1-2H3/b11-8+
InChIKeyOCXYHRVHYLLROC-DHZHZOJOSA-N
MW156.27 g/mol
LogP2.18
Rot. Bonds6

About 3-ethanimidoylheptan-1-amine

3-ethanimidoylheptan-1-amine (PubChem CID 58733709) has the molecular formula C9H20N2 and a molecular weight of 156.27 g/mol. Its IUPAC name is 3-ethanimidoylheptan-1-amine.

Molecular Properties

Compound Name3-ethanimidoylheptan-1-amine
PubChem CID58733709
Molecular FormulaC9H20N2
Molecular Weight156.27 g/mol
Exact Mass156.16
IUPAC Name3-ethanimidoylheptan-1-amine
SMILES[H]/N=C(\C)C(CCN)CCCC
InChIInChI=1S/C9H20N2/c1-3-4-5-9(6-7-10)8(2)11/h9,11H,3-7,10H2,1-2H3/b11-8+
InChIKeyOCXYHRVHYLLROC-DHZHZOJOSA-N
XLogP2.18
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethanimidoylheptan-1-amine?
The IUPAC name of 3-ethanimidoylheptan-1-amine (CID 58733709) is 3-ethanimidoylheptan-1-amine.
What is the SMILES notation for 3-ethanimidoylheptan-1-amine?
The canonical SMILES for 3-ethanimidoylheptan-1-amine is [H]/N=C(\C)C(CCN)CCCC.
What is the InChIKey of 3-ethanimidoylheptan-1-amine?
The InChIKey is OCXYHRVHYLLROC-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H20N2/c1-3-4-5-9(6-7-10)8(2)11/h9,11H,3-7,10H2,1-2H3/b11-8+.
What are the key properties of 3-ethanimidoylheptan-1-amine?
3-ethanimidoylheptan-1-amine has a molecular weight of 156.27 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanimidoylheptan-1-amine is sourced from PubChem (CID 58733709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).