3-ethylhex-4-en-1-amine

C8H17N — CID 123888745

IUPAC3-ethylhex-4-en-1-amine
SMILESCC=CC(CC)CCN
InChIInChI=1S/C8H17N/c1-3-5-8(4-2)6-7-9/h3,5,8H,4,6-7,9H2,1-2H3
InChIKeyVBWRAXNKBOYHQR-UHFFFAOYSA-N
MW127.23 g/mol
LogP1.94
Rot. Bonds4

About 3-ethylhex-4-en-1-amine

3-ethylhex-4-en-1-amine (PubChem CID 123888745) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is 3-ethylhex-4-en-1-amine.

Molecular Properties

Compound Name3-ethylhex-4-en-1-amine
PubChem CID123888745
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Name3-ethylhex-4-en-1-amine
SMILESCC=CC(CC)CCN
InChIInChI=1S/C8H17N/c1-3-5-8(4-2)6-7-9/h3,5,8H,4,6-7,9H2,1-2H3
InChIKeyVBWRAXNKBOYHQR-UHFFFAOYSA-N
XLogP1.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylhex-4-en-1-amine?
The IUPAC name of 3-ethylhex-4-en-1-amine (CID 123888745) is 3-ethylhex-4-en-1-amine.
What is the SMILES notation for 3-ethylhex-4-en-1-amine?
The canonical SMILES for 3-ethylhex-4-en-1-amine is CC=CC(CC)CCN.
What is the InChIKey of 3-ethylhex-4-en-1-amine?
The InChIKey is VBWRAXNKBOYHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N/c1-3-5-8(4-2)6-7-9/h3,5,8H,4,6-7,9H2,1-2H3.
What are the key properties of 3-ethylhex-4-en-1-amine?
3-ethylhex-4-en-1-amine has a molecular weight of 127.23 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhex-4-en-1-amine is sourced from PubChem (CID 123888745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).