N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine

C15H29NO — CID 146647486

IUPACN-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine
SMILESC=CCCNCCC1CC(C)(C)OCC1(C)C
InChIInChI=1S/C15H29NO/c1-6-7-9-16-10-8-13-11-15(4,5)17-12-14(13,2)3/h6,13,16H,1,7-12H2,2-5H3
InChIKeyZJRDOYQSHPQWGC-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.38
Rot. Bonds6

About N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine

N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine (PubChem CID 146647486) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine
PubChem CID146647486
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC NameN-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine
SMILESC=CCCNCCC1CC(C)(C)OCC1(C)C
InChIInChI=1S/C15H29NO/c1-6-7-9-16-10-8-13-11-15(4,5)17-12-14(13,2)3/h6,13,16H,1,7-12H2,2-5H3
InChIKeyZJRDOYQSHPQWGC-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.38
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-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine?
The IUPAC name of N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine (CID 146647486) is N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine.
What is the SMILES notation for N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine?
The canonical SMILES for N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine is C=CCCNCCC1CC(C)(C)OCC1(C)C.
What is the InChIKey of N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine?
The InChIKey is ZJRDOYQSHPQWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-6-7-9-16-10-8-13-11-15(4,5)17-12-14(13,2)3/h6,13,16H,1,7-12H2,2-5H3.
What are the key properties of N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine?
N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine has a molecular weight of 239.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine is sourced from PubChem (CID 146647486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).