4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine

C16H32N2 — CID 62931160

IUPAC4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine
SMILESCCNCCCCN1CCC2(CCCCC2)CC1
InChIInChI=1S/C16H32N2/c1-2-17-12-6-7-13-18-14-10-16(11-15-18)8-4-3-5-9-16/h17H,2-15H2,1H3
InChIKeyIQVKMAYPICIJKH-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.42
Rot. Bonds6

About 4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine

4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine (PubChem CID 62931160) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine
PubChem CID62931160
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine
SMILESCCNCCCCN1CCC2(CCCCC2)CC1
InChIInChI=1S/C16H32N2/c1-2-17-12-6-7-13-18-14-10-16(11-15-18)8-4-3-5-9-16/h17H,2-15H2,1H3
InChIKeyIQVKMAYPICIJKH-UHFFFAOYSA-N
XLogP3.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine?
The IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine (CID 62931160) is 4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine.
What is the SMILES notation for 4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine?
The canonical SMILES for 4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine is CCNCCCCN1CCC2(CCCCC2)CC1.
What is the InChIKey of 4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine?
The InChIKey is IQVKMAYPICIJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-2-17-12-6-7-13-18-14-10-16(11-15-18)8-4-3-5-9-16/h17H,2-15H2,1H3.
What are the key properties of 4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine?
4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine has a molecular weight of 252.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine is sourced from PubChem (CID 62931160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).