N-but-3-ynylspiro[2.5]octan-7-amine

C12H19N — CID 170903009

IUPACN-but-3-ynylspiro[2.5]octan-7-amine
SMILESC#CCCNC1CCCC2(CC2)C1
InChIInChI=1S/C12H19N/c1-2-3-9-13-11-5-4-6-12(10-11)7-8-12/h1,11,13H,3-10H2
InChIKeyFVSUVSQUOHFJTD-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.32
Rot. Bonds3

About N-but-3-ynylspiro[2.5]octan-7-amine

N-but-3-ynylspiro[2.5]octan-7-amine (PubChem CID 170903009) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is N-but-3-ynylspiro[2.5]octan-7-amine.

Molecular Properties

Compound NameN-but-3-ynylspiro[2.5]octan-7-amine
PubChem CID170903009
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC NameN-but-3-ynylspiro[2.5]octan-7-amine
SMILESC#CCCNC1CCCC2(CC2)C1
InChIInChI=1S/C12H19N/c1-2-3-9-13-11-5-4-6-12(10-11)7-8-12/h1,11,13H,3-10H2
InChIKeyFVSUVSQUOHFJTD-UHFFFAOYSA-N
XLogP2.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynylspiro[2.5]octan-7-amine?
The IUPAC name of N-but-3-ynylspiro[2.5]octan-7-amine (CID 170903009) is N-but-3-ynylspiro[2.5]octan-7-amine.
What is the SMILES notation for N-but-3-ynylspiro[2.5]octan-7-amine?
The canonical SMILES for N-but-3-ynylspiro[2.5]octan-7-amine is C#CCCNC1CCCC2(CC2)C1.
What is the InChIKey of N-but-3-ynylspiro[2.5]octan-7-amine?
The InChIKey is FVSUVSQUOHFJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-3-9-13-11-5-4-6-12(10-11)7-8-12/h1,11,13H,3-10H2.
What are the key properties of N-but-3-ynylspiro[2.5]octan-7-amine?
N-but-3-ynylspiro[2.5]octan-7-amine has a molecular weight of 177.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynylspiro[2.5]octan-7-amine is sourced from PubChem (CID 170903009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).