1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine

C21H45N3 — CID 76959344

IUPAC1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine
SMILESCCCC[C@@H](CC)CN1CN(C[C@H](CC)CCCC)CC(C)(N)C1
InChIInChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3/t19-,20-/m1/s1
InChIKeyDTOUUUZOYKYHEP-WOJBJXKFSA-N
MW339.61 g/mol
LogP4.71
Rot. Bonds12

About 1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine

1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine (PubChem CID 76959344) has the molecular formula C21H45N3 and a molecular weight of 339.61 g/mol. Its IUPAC name is 1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine.

Molecular Properties

Compound Name1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine
PubChem CID76959344
Molecular FormulaC21H45N3
Molecular Weight339.61 g/mol
Exact Mass339.36
IUPAC Name1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine
SMILESCCCC[C@@H](CC)CN1CN(C[C@H](CC)CCCC)CC(C)(N)C1
InChIInChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3/t19-,20-/m1/s1
InChIKeyDTOUUUZOYKYHEP-WOJBJXKFSA-N
XLogP4.71
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine?
The IUPAC name of 1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine (CID 76959344) is 1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine.
What is the SMILES notation for 1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine?
The canonical SMILES for 1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine is CCCC[C@@H](CC)CN1CN(C[C@H](CC)CCCC)CC(C)(N)C1.
What is the InChIKey of 1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine?
The InChIKey is DTOUUUZOYKYHEP-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3/t19-,20-/m1/s1.
What are the key properties of 1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine?
1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine has a molecular weight of 339.61 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine is sourced from PubChem (CID 76959344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).