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

C21H45N3 — CID 3607

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IUPAC1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine
SMILESCCCCC(CC)CN1CN(CC(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
InChIKeyDTOUUUZOYKYHEP-UHFFFAOYSA-N
MW339.61 g/mol
LogP4.71
Rot. Bonds12

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

1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine (PubChem CID 3607) has the molecular formula C21H45N3 and a molecular weight of 339.61 g/mol. Its IUPAC name is 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine.

Molecular Properties

Compound Name1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine
PubChem CID3607
Molecular FormulaC21H45N3
Molecular Weight339.61 g/mol
Exact Mass339.36
IUPAC Name1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine
SMILESCCCCC(CC)CN1CN(CC(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
InChIKeyDTOUUUZOYKYHEP-UHFFFAOYSA-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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Related Compounds

1,3-bis[(2S)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine
CID 6604230
1,3-bis[(2R)-2-ethylhexyl]-5-methyl-1,3-diazinan-5-amine
CID 76959344
N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-N-(2-fluoroethyl)ethane-1,2-diamine
CID 16076357
N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-N-propyl-ethane-1,2-diamine
CID 16076246
N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-N-sec-butyl-ethane-1,2-diamine
CID 16076265
N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-N-cyclobutyl-ethane-1,2-diamine
CID 16076279
N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-N-cyclohexyl-ethane-1,2-diamine
CID 16076293
N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-N-cyclooctyl-ethane-1,2-diamine
CID 16076328
N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-N-cyclopentyl-ethane-1,2-diamine
CID 16076374
N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-N-(4-methylcyclohexyl)ethane-1,2-diamine
CID 16076478
N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-N-(1-methylhexyl)ethane-1,2-diamine
CID 16076500
N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-N-(1-ethylpropyl)ethane-1,2-diamine
CID 16076509

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine?
The IUPAC name of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine (CID 3607) is 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine.
What is the SMILES notation for 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine?
The canonical SMILES for 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine is CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1.
What is the InChIKey of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine?
The InChIKey is DTOUUUZOYKYHEP-UHFFFAOYSA-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.
What are the key properties of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine?
1,3-bis(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(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine is sourced from PubChem (CID 3607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).