N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine

C16H29NO — CID 79907056

IUPACN-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine
SMILESCC(C)CNCCC=CC1CCOC2(CCC2)C1
InChIInChI=1S/C16H29NO/c1-14(2)13-17-10-4-3-6-15-7-11-18-16(12-15)8-5-9-16/h3,6,14-15,17H,4-5,7-13H2,1-2H3
InChIKeyHLCGQAOJDAZXLW-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.53
Rot. Bonds6

About N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine

N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine (PubChem CID 79907056) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine
PubChem CID79907056
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC NameN-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine
SMILESCC(C)CNCCC=CC1CCOC2(CCC2)C1
InChIInChI=1S/C16H29NO/c1-14(2)13-17-10-4-3-6-15-7-11-18-16(12-15)8-5-9-16/h3,6,14-15,17H,4-5,7-13H2,1-2H3
InChIKeyHLCGQAOJDAZXLW-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.53
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-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine?
The IUPAC name of N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine (CID 79907056) is N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine?
The canonical SMILES for N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine is CC(C)CNCCC=CC1CCOC2(CCC2)C1.
What is the InChIKey of N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine?
The InChIKey is HLCGQAOJDAZXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-14(2)13-17-10-4-3-6-15-7-11-18-16(12-15)8-5-9-16/h3,6,14-15,17H,4-5,7-13H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine?
N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine has a molecular weight of 251.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(5-oxaspiro[3.5]nonan-8-yl)but-3-en-1-amine is sourced from PubChem (CID 79907056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).