acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine

C13H25NO — CID 142883652

IUPACacetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine
SMILESC#C.C=C(C)O/C(=C\C)CN.CC(C)C
InChIInChI=1S/C7H13NO.C4H10.C2H2/c1-4-7(5-8)9-6(2)3;1-4(2)3;1-2/h4H,2,5,8H2,1,3H3;4H,1-3H3;1-2H/b7-4-;;
InChIKeyJTQOUTFNBPFTBJ-XIFWRFGDSA-N
MW211.35 g/mol
LogP3.31
Rot. Bonds3

About acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine

acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine (PubChem CID 142883652) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine.

Molecular Properties

Compound Nameacetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine
PubChem CID142883652
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Nameacetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine
SMILESC#C.C=C(C)O/C(=C\C)CN.CC(C)C
InChIInChI=1S/C7H13NO.C4H10.C2H2/c1-4-7(5-8)9-6(2)3;1-4(2)3;1-2/h4H,2,5,8H2,1,3H3;4H,1-3H3;1-2H/b7-4-;;
InChIKeyJTQOUTFNBPFTBJ-XIFWRFGDSA-N
XLogP3.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine?
The IUPAC name of acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine (CID 142883652) is acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine.
What is the SMILES notation for acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine?
The canonical SMILES for acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine is C#C.C=C(C)O/C(=C\C)CN.CC(C)C.
What is the InChIKey of acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine?
The InChIKey is JTQOUTFNBPFTBJ-XIFWRFGDSA-N. The full InChI is InChI=1S/C7H13NO.C4H10.C2H2/c1-4-7(5-8)9-6(2)3;1-4(2)3;1-2/h4H,2,5,8H2,1,3H3;4H,1-3H3;1-2H/b7-4-;;.
What are the key properties of acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine?
acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine has a molecular weight of 211.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-methylpropane;(Z)-2-prop-1-en-2-yloxybut-2-en-1-amine is sourced from PubChem (CID 142883652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).