3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen

C14H27NO — CID 145285917

IUPAC3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen
SMILESC=C(CCNC(C)C)COCC#CCCC.[H][H]
InChIInChI=1S/C14H25NO.H2/c1-5-6-7-8-11-16-12-14(4)9-10-15-13(2)3;/h13,15H,4-6,9-12H2,1-3H3;1H
InChIKeyKAFNEXVNDSKCDD-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.00
Rot. Bonds8

About 3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen

3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen (PubChem CID 145285917) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen.

Molecular Properties

Compound Name3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen
PubChem CID145285917
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen
SMILESC=C(CCNC(C)C)COCC#CCCC.[H][H]
InChIInChI=1S/C14H25NO.H2/c1-5-6-7-8-11-16-12-14(4)9-10-15-13(2)3;/h13,15H,4-6,9-12H2,1-3H3;1H
InChIKeyKAFNEXVNDSKCDD-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.00
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylprop-2-enoxy)-N-propan-2-ylbutan-1-amine;molecular hydrogen
CID 166111982
3-(2-methylidenebutoxy)-N-propan-2-ylpropan-1-amine
CID 66045505
2-(3-methylbut-3-enoxymethyl)-N-propan-2-ylprop-2-en-1-amine
CID 103075151
4-(3-methylbut-3-enoxy)-N-propan-2-ylbutan-1-amine
CID 114470721
3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine
CID 145285918
4-(2-methylprop-2-enoxy)-N-propan-2-ylbutan-1-amine
CID 166111983

Frequently Asked Questions

What is the IUPAC name of 3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen?
The IUPAC name of 3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen (CID 145285917) is 3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen.
What is the SMILES notation for 3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen?
The canonical SMILES for 3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen is C=C(CCNC(C)C)COCC#CCCC.[H][H].
What is the InChIKey of 3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen?
The InChIKey is KAFNEXVNDSKCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO.H2/c1-5-6-7-8-11-16-12-14(4)9-10-15-13(2)3;/h13,15H,4-6,9-12H2,1-3H3;1H.
What are the key properties of 3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen?
3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen has a molecular weight of 225.38 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-2-ynoxymethyl)-N-propan-2-ylbut-3-en-1-amine;molecular hydrogen is sourced from PubChem (CID 145285917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).