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

C16H29NO — CID 79909852

IUPACN-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine
SMILESCNCCC=C(C)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H29NO/c1-14(7-6-11-17-2)15-8-12-18-16(13-15)9-4-3-5-10-16/h7,15,17H,3-6,8-13H2,1-2H3
InChIKeyVKNMSKOHYRMXBN-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.67
Rot. Bonds4

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

N-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine (PubChem CID 79909852) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is N-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine.

Molecular Properties

Compound NameN-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine
PubChem CID79909852
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC NameN-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine
SMILESCNCCC=C(C)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H29NO/c1-14(7-6-11-17-2)15-8-12-18-16(13-15)9-4-3-5-10-16/h7,15,17H,3-6,8-13H2,1-2H3
InChIKeyVKNMSKOHYRMXBN-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine?
The IUPAC name of N-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine (CID 79909852) is N-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine.
What is the SMILES notation for N-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine?
The canonical SMILES for N-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine is CNCCC=C(C)C1CCOC2(CCCCC2)C1.
What is the InChIKey of N-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine?
The InChIKey is VKNMSKOHYRMXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-14(7-6-11-17-2)15-8-12-18-16(13-15)9-4-3-5-10-16/h7,15,17H,3-6,8-13H2,1-2H3.
What are the key properties of N-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine?
N-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine has a molecular weight of 251.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(1-oxaspiro[5.5]undecan-4-yl)pent-3-en-1-amine is sourced from PubChem (CID 79909852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).