4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine

C17H31NO — CID 79908250

IUPAC4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine
SMILESCCCNCCC=CC1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H31NO/c1-2-12-18-13-7-4-8-16-9-14-19-17(15-16)10-5-3-6-11-17/h4,8,16,18H,2-3,5-7,9-15H2,1H3
InChIKeyAMWQCKYKYCTTFA-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.06
Rot. Bonds6

About 4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine

4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine (PubChem CID 79908250) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine
PubChem CID79908250
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine
SMILESCCCNCCC=CC1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H31NO/c1-2-12-18-13-7-4-8-16-9-14-19-17(15-16)10-5-3-6-11-17/h4,8,16,18H,2-3,5-7,9-15H2,1H3
InChIKeyAMWQCKYKYCTTFA-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine?
The IUPAC name of 4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine (CID 79908250) is 4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine is CCCNCCC=CC1CCOC2(CCCCC2)C1.
What is the InChIKey of 4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine?
The InChIKey is AMWQCKYKYCTTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-2-12-18-13-7-4-8-16-9-14-19-17(15-16)10-5-3-6-11-17/h4,8,16,18H,2-3,5-7,9-15H2,1H3.
What are the key properties of 4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine?
4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine has a molecular weight of 265.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 79908250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).