3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine

C18H26N2S — CID 62930755

IUPAC3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1csc(CN2CCC3(CCCCC3)CC2)c1
InChIInChI=1S/C18H26N2S/c19-10-4-5-16-13-17(21-15-16)14-20-11-8-18(9-12-20)6-2-1-3-7-18/h13,15H,1-3,6-12,14,19H2
InChIKeyQMVRHDQHADRUHG-UHFFFAOYSA-N
MW302.49 g/mol
LogP3.60
Rot. Bonds2

About 3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine

3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 62930755) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine
PubChem CID62930755
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1csc(CN2CCC3(CCCCC3)CC2)c1
InChIInChI=1S/C18H26N2S/c19-10-4-5-16-13-17(21-15-16)14-20-11-8-18(9-12-20)6-2-1-3-7-18/h13,15H,1-3,6-12,14,19H2
InChIKeyQMVRHDQHADRUHG-UHFFFAOYSA-N
XLogP3.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine (CID 62930755) is 3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine is NCC#Cc1csc(CN2CCC3(CCCCC3)CC2)c1.
What is the InChIKey of 3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is QMVRHDQHADRUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c19-10-4-5-16-13-17(21-15-16)14-20-11-8-18(9-12-20)6-2-1-3-7-18/h13,15H,1-3,6-12,14,19H2.
What are the key properties of 3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine?
3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 302.49 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 62930755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).