propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate

C13H28N2O — CID 143522817

IUPACpropane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate
SMILESC/C(=C\N=C(/C)OC(C)C)C(C)N.CCC
InChIInChI=1S/C10H20N2O.C3H8/c1-7(2)13-10(5)12-6-8(3)9(4)11;1-3-2/h6-7,9H,11H2,1-5H3;3H2,1-2H3/b8-6+,12-10+;
InChIKeyLDOWZDJMGHIKET-OWOLJXCDSA-N
MW228.38 g/mol
LogP3.50
Rot. Bonds3

About propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate

propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate (PubChem CID 143522817) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate.

Molecular Properties

Compound Namepropane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate
PubChem CID143522817
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Namepropane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate
SMILESC/C(=C\N=C(/C)OC(C)C)C(C)N.CCC
InChIInChI=1S/C10H20N2O.C3H8/c1-7(2)13-10(5)12-6-8(3)9(4)11;1-3-2/h6-7,9H,11H2,1-5H3;3H2,1-2H3/b8-6+,12-10+;
InChIKeyLDOWZDJMGHIKET-OWOLJXCDSA-N
XLogP3.50
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-3-methylhex-3-en-2-amine
CID 146859099
(Z)-2-propan-2-yloxypent-2-ene
CID 145137792
propane;propan-2-yl acetate
CID 23325886
3-methylhept-3-en-2-amine
CID 130574470
(E)-3-methylhept-3-en-2-amine
CID 163910373
2-propan-2-yloxyhex-2-ene
CID 123193761
prop-2-enyl 2-aminopropanoate
CID 91515395
4-propan-2-yloxypenta-1,3-diene
CID 123824588
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
propan-2-yl 2-aminopropanoate
CID 11804791
prop-2-enyl 4-amino-2-methylpent-2-enoate
CID 173130673
ethyl (1E,2S)-2-amino-N-hydroxypropanimidate
CID 55285028

Frequently Asked Questions

What is the IUPAC name of propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate?
The IUPAC name of propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate (CID 143522817) is propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate.
What is the SMILES notation for propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate?
The canonical SMILES for propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate is C/C(=C\N=C(/C)OC(C)C)C(C)N.CCC.
What is the InChIKey of propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate?
The InChIKey is LDOWZDJMGHIKET-OWOLJXCDSA-N. The full InChI is InChI=1S/C10H20N2O.C3H8/c1-7(2)13-10(5)12-6-8(3)9(4)11;1-3-2/h6-7,9H,11H2,1-5H3;3H2,1-2H3/b8-6+,12-10+;.
What are the key properties of propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate?
propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate has a molecular weight of 228.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane;propan-2-yl N-[(E)-3-amino-2-methylbut-1-enyl]ethanimidate is sourced from PubChem (CID 143522817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).