(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine

C11H18N2O2 — CID 164857139

IUPAC(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine
SMILESC#C/C(N)=C/NCC1OCC(C)(C)CO1
InChIInChI=1S/C11H18N2O2/c1-4-9(12)5-13-6-10-14-7-11(2,3)8-15-10/h1,5,10,13H,6-8,12H2,2-3H3/b9-5-
InChIKeyVSOFZMJFALDJQG-UITAMQMPSA-N
MW210.28 g/mol
LogP0.41
Rot. Bonds3

About (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine

(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine (PubChem CID 164857139) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine
PubChem CID164857139
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine
SMILESC#C/C(N)=C/NCC1OCC(C)(C)CO1
InChIInChI=1S/C11H18N2O2/c1-4-9(12)5-13-6-10-14-7-11(2,3)8-15-10/h1,5,10,13H,6-8,12H2,2-3H3/b9-5-
InChIKeyVSOFZMJFALDJQG-UITAMQMPSA-N
XLogP0.41
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine?
The IUPAC name of (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine (CID 164857139) is (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine.
What is the SMILES notation for (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine?
The canonical SMILES for (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine is C#C/C(N)=C/NCC1OCC(C)(C)CO1.
What is the InChIKey of (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine?
The InChIKey is VSOFZMJFALDJQG-UITAMQMPSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-9(12)5-13-6-10-14-7-11(2,3)8-15-10/h1,5,10,13H,6-8,12H2,2-3H3/b9-5-.
What are the key properties of (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine?
(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine has a molecular weight of 210.28 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine is sourced from PubChem (CID 164857139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).