1-cyclopropyl-1-methoxyhept-5-yn-2-amine

C11H19NO — CID 116721827

IUPAC1-cyclopropyl-1-methoxyhept-5-yn-2-amine
SMILESCC#CCCC(N)C(OC)C1CC1
InChIInChI=1S/C11H19NO/c1-3-4-5-6-10(12)11(13-2)9-7-8-9/h9-11H,5-8,12H2,1-2H3
InChIKeySHLXIFVDDJUYAG-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.54
Rot. Bonds5

About 1-cyclopropyl-1-methoxyhept-5-yn-2-amine

1-cyclopropyl-1-methoxyhept-5-yn-2-amine (PubChem CID 116721827) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-cyclopropyl-1-methoxyhept-5-yn-2-amine.

Molecular Properties

Compound Name1-cyclopropyl-1-methoxyhept-5-yn-2-amine
PubChem CID116721827
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-cyclopropyl-1-methoxyhept-5-yn-2-amine
SMILESCC#CCCC(N)C(OC)C1CC1
InChIInChI=1S/C11H19NO/c1-3-4-5-6-10(12)11(13-2)9-7-8-9/h9-11H,5-8,12H2,1-2H3
InChIKeySHLXIFVDDJUYAG-UHFFFAOYSA-N
XLogP1.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methoxyhept-5-yn-2-amine?
The IUPAC name of 1-cyclopropyl-1-methoxyhept-5-yn-2-amine (CID 116721827) is 1-cyclopropyl-1-methoxyhept-5-yn-2-amine.
What is the SMILES notation for 1-cyclopropyl-1-methoxyhept-5-yn-2-amine?
The canonical SMILES for 1-cyclopropyl-1-methoxyhept-5-yn-2-amine is CC#CCCC(N)C(OC)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-methoxyhept-5-yn-2-amine?
The InChIKey is SHLXIFVDDJUYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-4-5-6-10(12)11(13-2)9-7-8-9/h9-11H,5-8,12H2,1-2H3.
What are the key properties of 1-cyclopropyl-1-methoxyhept-5-yn-2-amine?
1-cyclopropyl-1-methoxyhept-5-yn-2-amine has a molecular weight of 181.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methoxyhept-5-yn-2-amine is sourced from PubChem (CID 116721827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).