2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol

C21H39NO4 — CID 143306297

IUPAC2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol
SMILESC#CCOC/C=C\C(=C/C)OC(C)(C)CCO.CC(C)CCOCCN
InChIInChI=1S/C14H22O3.C7H17NO/c1-5-11-16-12-7-8-13(6-2)17-14(3,4)9-10-15;1-7(2)3-5-9-6-4-8/h1,6-8,15H,9-12H2,2-4H3;7H,3-6,8H2,1-2H3/b8-7-,13-6+;
InChIKeyYSTSTDSTIFWGLL-KHKVGLMXSA-N
MW369.55 g/mol
LogP3.28
Rot. Bonds13

About 2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol

2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol (PubChem CID 143306297) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is 2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol.

Molecular Properties

Compound Name2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol
PubChem CID143306297
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol
SMILESC#CCOC/C=C\C(=C/C)OC(C)(C)CCO.CC(C)CCOCCN
InChIInChI=1S/C14H22O3.C7H17NO/c1-5-11-16-12-7-8-13(6-2)17-14(3,4)9-10-15;1-7(2)3-5-9-6-4-8/h1,6-8,15H,9-12H2,2-4H3;7H,3-6,8H2,1-2H3/b8-7-,13-6+;
InChIKeyYSTSTDSTIFWGLL-KHKVGLMXSA-N
XLogP3.28
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol?
The IUPAC name of 2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol (CID 143306297) is 2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol.
What is the SMILES notation for 2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol?
The canonical SMILES for 2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol is C#CCOC/C=C\C(=C/C)OC(C)(C)CCO.CC(C)CCOCCN.
What is the InChIKey of 2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol?
The InChIKey is YSTSTDSTIFWGLL-KHKVGLMXSA-N. The full InChI is InChI=1S/C14H22O3.C7H17NO/c1-5-11-16-12-7-8-13(6-2)17-14(3,4)9-10-15;1-7(2)3-5-9-6-4-8/h1,6-8,15H,9-12H2,2-4H3;7H,3-6,8H2,1-2H3/b8-7-,13-6+;.
What are the key properties of 2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol?
2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol has a molecular weight of 369.55 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol is sourced from PubChem (CID 143306297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).