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

C21H46ClN3 — CID 44610429

IUPAC1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride
SMILESCCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1.Cl
InChIInChI=1S/C21H45N3.ClH/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;1H
InChIKeyQVOSFUPIPIFRSR-UHFFFAOYSA-N
MW376.07 g/mol
LogP5.13
Rot. Bonds12

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

1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride (PubChem CID 44610429) has the molecular formula C21H46ClN3 and a molecular weight of 376.07 g/mol. Its IUPAC name is 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride.

Molecular Properties

Compound Name1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride
PubChem CID44610429
Molecular FormulaC21H46ClN3
Molecular Weight376.07 g/mol
Exact Mass375.34
IUPAC Name1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride
SMILESCCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1.Cl
InChIInChI=1S/C21H45N3.ClH/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;1H
InChIKeyQVOSFUPIPIFRSR-UHFFFAOYSA-N
XLogP5.13
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.07
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid
CID 173366651
1-(2-ethylhexyl)pyrrolidine-3,4-diol
CID 106672045
1-(2-ethylhexyl)-4-methylpyrrolidin-3-amine
CID 103576746
azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride
CID 158113126
4-(1-chloroethyl)-1-(2-ethylhexyl)piperidine
CID 106837967
4-bromo-1-(2-ethylhexyl)piperidine
CID 80678889
2-ethyl-1-(2-ethylhexyl)-5,5-dimethylpiperazine
CID 64838710
1-(2-ethylhexyl)cyclopropan-1-amine
CID 66024000
2-ethylhexan-1-amine;dihydrochloride
CID 142641821
1-(2-ethylhexyl)-4,6-dimethyl-1,5-diazocane
CID 107817900
2,5-diethyl-1-(2-ethylhexyl)-5-methylpiperazine
CID 64849443
1-[1-(2-ethylhexyl)piperidin-3-yl]ethanamine
CID 55258928

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride?
The IUPAC name of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride (CID 44610429) is 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride.
What is the SMILES notation for 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride?
The canonical SMILES for 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride is CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1.Cl.
What is the InChIKey of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride?
The InChIKey is QVOSFUPIPIFRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N3.ClH/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;1H.
What are the key properties of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride?
1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride has a molecular weight of 376.07 g/mol, XLogP of 5.13, 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;hydrochloride is sourced from PubChem (CID 44610429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).