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

C16H29NO — CID 79906759

IUPACN-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine
SMILESCCNCCC=CC1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H29NO/c1-2-17-12-7-4-8-15-9-13-18-16(14-15)10-5-3-6-11-16/h4,8,15,17H,2-3,5-7,9-14H2,1H3
InChIKeyFMAGRDPUZZVZDX-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.67
Rot. Bonds5

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

N-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine (PubChem CID 79906759) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is N-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine
PubChem CID79906759
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC NameN-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine
SMILESCCNCCC=CC1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H29NO/c1-2-17-12-7-4-8-15-9-13-18-16(14-15)10-5-3-6-11-16/h4,8,15,17H,2-3,5-7,9-14H2,1H3
InChIKeyFMAGRDPUZZVZDX-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.67
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 N-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine?
The IUPAC name of N-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine (CID 79906759) is N-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine.
What is the SMILES notation for N-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine?
The canonical SMILES for N-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine is CCNCCC=CC1CCOC2(CCCCC2)C1.
What is the InChIKey of N-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine?
The InChIKey is FMAGRDPUZZVZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-2-17-12-7-4-8-15-9-13-18-16(14-15)10-5-3-6-11-16/h4,8,15,17H,2-3,5-7,9-14H2,1H3.
What are the key properties of N-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine?
N-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine has a molecular weight of 251.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine is sourced from PubChem (CID 79906759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).