(E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine

C16H31NO — CID 114624391

IUPAC(E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine
SMILESCC(C)CNCC/C=C/C1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H31NO/c1-13(2)12-17-10-8-7-9-14-11-15(3,4)18-16(14,5)6/h7,9,13-14,17H,8,10-12H2,1-6H3/b9-7+
InChIKeyAJADJNIGFKRVBB-VQHVLOKHSA-N
MW253.43 g/mol
LogP3.77
Rot. Bonds6

About (E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine

(E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine (PubChem CID 114624391) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is (E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine
PubChem CID114624391
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name(E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine
SMILESCC(C)CNCC/C=C/C1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H31NO/c1-13(2)12-17-10-8-7-9-14-11-15(3,4)18-16(14,5)6/h7,9,13-14,17H,8,10-12H2,1-6H3/b9-7+
InChIKeyAJADJNIGFKRVBB-VQHVLOKHSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.77
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 (E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine?
The IUPAC name of (E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine (CID 114624391) is (E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine.
What is the SMILES notation for (E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine?
The canonical SMILES for (E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine is CC(C)CNCC/C=C/C1CC(C)(C)OC1(C)C.
What is the InChIKey of (E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine?
The InChIKey is AJADJNIGFKRVBB-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H31NO/c1-13(2)12-17-10-8-7-9-14-11-15(3,4)18-16(14,5)6/h7,9,13-14,17H,8,10-12H2,1-6H3/b9-7+.
What are the key properties of (E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine?
(E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine has a molecular weight of 253.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methylpropyl)-4-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-amine is sourced from PubChem (CID 114624391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).