1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine

C22H39NO4 — CID 156698303

IUPAC1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine
SMILESCCCCC(CC)C1OC=C(CNCC2=COC(C(CC)CCCC)O2)O1
InChIInChI=1S/C22H39NO4/c1-5-9-11-17(7-3)21-24-15-19(26-21)13-23-14-20-16-25-22(27-20)18(8-4)12-10-6-2/h15-18,21-23H,5-14H2,1-4H3
InChIKeyJWJXBFFQNIMWIA-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.44
Rot. Bonds14

About 1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine

1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine (PubChem CID 156698303) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine
PubChem CID156698303
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine
SMILESCCCCC(CC)C1OC=C(CNCC2=COC(C(CC)CCCC)O2)O1
InChIInChI=1S/C22H39NO4/c1-5-9-11-17(7-3)21-24-15-19(26-21)13-23-14-20-16-25-22(27-20)18(8-4)12-10-6-2/h15-18,21-23H,5-14H2,1-4H3
InChIKeyJWJXBFFQNIMWIA-UHFFFAOYSA-N
XLogP5.44
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine (CID 156698303) is 1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine is CCCCC(CC)C1OC=C(CNCC2=COC(C(CC)CCCC)O2)O1.
What is the InChIKey of 1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine?
The InChIKey is JWJXBFFQNIMWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-5-9-11-17(7-3)21-24-15-19(26-21)13-23-14-20-16-25-22(27-20)18(8-4)12-10-6-2/h15-18,21-23H,5-14H2,1-4H3.
What are the key properties of 1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine?
1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine has a molecular weight of 381.56 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine is sourced from PubChem (CID 156698303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).