(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane

C12H26N2O2 — CID 164857868

IUPAC(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane
SMILESC/C(N)=C/NCC1OCC(C)(C)CO1.CC
InChIInChI=1S/C10H20N2O2.C2H6/c1-8(11)4-12-5-9-13-6-10(2,3)7-14-9;1-2/h4,9,12H,5-7,11H2,1-3H3;1-2H3/b8-4-;
InChIKeyLLFAGYWGXYGMHG-ZYFYRQFPSA-N
MW230.35 g/mol
LogP1.82
Rot. Bonds3

About (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane

(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane (PubChem CID 164857868) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane.

Molecular Properties

Compound Name(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane
PubChem CID164857868
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Name(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane
SMILESC/C(N)=C/NCC1OCC(C)(C)CO1.CC
InChIInChI=1S/C10H20N2O2.C2H6/c1-8(11)4-12-5-9-13-6-10(2,3)7-14-9;1-2/h4,9,12H,5-7,11H2,1-3H3;1-2H3/b8-4-;
InChIKeyLLFAGYWGXYGMHG-ZYFYRQFPSA-N
XLogP1.82
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane?
The IUPAC name of (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane (CID 164857868) is (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane.
What is the SMILES notation for (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane?
The canonical SMILES for (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane is C/C(N)=C/NCC1OCC(C)(C)CO1.CC.
What is the InChIKey of (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane?
The InChIKey is LLFAGYWGXYGMHG-ZYFYRQFPSA-N. The full InChI is InChI=1S/C10H20N2O2.C2H6/c1-8(11)4-12-5-9-13-6-10(2,3)7-14-9;1-2/h4,9,12H,5-7,11H2,1-3H3;1-2H3/b8-4-;.
What are the key properties of (Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane?
(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]prop-1-ene-1,2-diamine;ethane has a molecular weight of 230.35 g/mol, XLogP of 1.82, 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]prop-1-ene-1,2-diamine;ethane is sourced from PubChem (CID 164857868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).