N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine

C13H21NO2 — CID 116643059

IUPACN-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCC#CCCNC1CCC2(CC1)OCCO2
InChIInChI=1S/C13H21NO2/c1-2-3-4-9-14-12-5-7-13(8-6-12)15-10-11-16-13/h12,14H,4-11H2,1H3
InChIKeyVQRUEFSOWWCRFH-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.68
Rot. Bonds3

About N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine

N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 116643059) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID116643059
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCC#CCCNC1CCC2(CC1)OCCO2
InChIInChI=1S/C13H21NO2/c1-2-3-4-9-14-12-5-7-13(8-6-12)15-10-11-16-13/h12,14H,4-11H2,1H3
InChIKeyVQRUEFSOWWCRFH-UHFFFAOYSA-N
XLogP1.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-pent-4-ynyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 104924934
4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]oxan-4-ol
CID 81131365
N-[(1-propan-2-ylcyclopropyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 113454913
1-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]cycloheptan-1-ol
CID 60970973
5,5-dimethyl-N-pent-3-ynyloxolan-3-amine
CID 130884507
N-[2-[2-(dimethylamino)ethoxy]ethyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 103096650
N-[3-(2-methoxyethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 28721496
1-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-methylpropan-2-ol
CID 63239594
N-pent-3-ynylbicyclo[3.1.0]hexan-3-amine
CID 130854690
N-(cyclopentylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43370815
3,3,5,5-tetramethyl-N-pent-3-ynylcyclohexan-1-amine
CID 104807528
2-ethyl-N-pent-3-ynyloxan-4-amine
CID 116642789

Frequently Asked Questions

What is the IUPAC name of N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 116643059) is N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine is CC#CCCNC1CCC2(CC1)OCCO2.
What is the InChIKey of N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is VQRUEFSOWWCRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-9-14-12-5-7-13(8-6-12)15-10-11-16-13/h12,14H,4-11H2,1H3.
What are the key properties of N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine?
N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 223.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 116643059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).