N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine

C13H23NO — CID 146184300

IUPACN-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine
SMILESC#CNC(C(C)C)C(CC=C)OCCC
InChIInChI=1S/C13H23NO/c1-6-9-12(15-10-7-2)13(11(4)5)14-8-3/h3,6,11-14H,1,7,9-10H2,2,4-5H3
InChIKeyOJQLUGFADUSIBS-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.56
Rot. Bonds8

About N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine

N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine (PubChem CID 146184300) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine.

Molecular Properties

Compound NameN-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine
PubChem CID146184300
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine
SMILESC#CNC(C(C)C)C(CC=C)OCCC
InChIInChI=1S/C13H23NO/c1-6-9-12(15-10-7-2)13(11(4)5)14-8-3/h3,6,11-14H,1,7,9-10H2,2,4-5H3
InChIKeyOJQLUGFADUSIBS-UHFFFAOYSA-N
XLogP2.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine?
The IUPAC name of N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine (CID 146184300) is N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine.
What is the SMILES notation for N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine?
The canonical SMILES for N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine is C#CNC(C(C)C)C(CC=C)OCCC.
What is the InChIKey of N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine?
The InChIKey is OJQLUGFADUSIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-6-9-12(15-10-7-2)13(11(4)5)14-8-3/h3,6,11-14H,1,7,9-10H2,2,4-5H3.
What are the key properties of N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine?
N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine has a molecular weight of 209.33 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethynyl-2-methyl-4-propoxyhept-6-en-3-amine is sourced from PubChem (CID 146184300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).