N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C11H18N2 — CID 62311737

IUPACN-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESCC#CCNC1CCN2CCCC12
InChIInChI=1S/C11H18N2/c1-2-3-7-12-10-6-9-13-8-4-5-11(10)13/h10-12H,4-9H2,1H3
InChIKeyRPJUYTDJOOHPHE-UHFFFAOYSA-N
MW178.28 g/mol
LogP0.84
Rot. Bonds2

About N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 62311737) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID62311737
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESCC#CCNC1CCN2CCCC12
InChIInChI=1S/C11H18N2/c1-2-3-7-12-10-6-9-13-8-4-5-11(10)13/h10-12H,4-9H2,1H3
InChIKeyRPJUYTDJOOHPHE-UHFFFAOYSA-N
XLogP0.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 62311545
N-[(1-methylpyrrolidin-2-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 106023953
N-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)ethyl]methanesulfonamide
CID 82853111
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylpentan-2-ol
CID 107151590
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2,3-dimethylbutan-2-ol
CID 114492954
N-(5-methylhexyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853657
N-[2-(azepan-1-yl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853999
N-(3-pyrrolidin-1-ylpropyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 54967685
N-(1-pyrrolidin-1-ylpropan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853044
N'-cyclopropyl-N'-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)ethane-1,2-diamine
CID 107962477
N-[(2-methyltetrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 107042292
N-cyclopropyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82852848

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 62311737) is N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is CC#CCNC1CCN2CCCC12.
What is the InChIKey of N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is RPJUYTDJOOHPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-3-7-12-10-6-9-13-8-4-5-11(10)13/h10-12H,4-9H2,1H3.
What are the key properties of N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 178.28 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 62311737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).