2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride

C21H48Cl2N2O — CID 173469879

IUPAC2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride
SMILESCCCCCCCCCCCCCCC(C)OC(C(C)C)C(N)N.Cl.Cl
InChIInChI=1S/C21H46N2O.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(4)24-20(18(2)3)21(22)23;;/h18-21H,5-17,22-23H2,1-4H3;2*1H
InChIKeyVOSKYYSWESKLPZ-UHFFFAOYSA-N
MW415.53 g/mol
LogP6.59
Rot. Bonds17

About 2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride

2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride (PubChem CID 173469879) has the molecular formula C21H48Cl2N2O and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride.

Molecular Properties

Compound Name2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride
PubChem CID173469879
Molecular FormulaC21H48Cl2N2O
Molecular Weight415.53 g/mol
Exact Mass414.31
IUPAC Name2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride
SMILESCCCCCCCCCCCCCCC(C)OC(C(C)C)C(N)N.Cl.Cl
InChIInChI=1S/C21H46N2O.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(4)24-20(18(2)3)21(22)23;;/h18-21H,5-17,22-23H2,1-4H3;2*1H
InChIKeyVOSKYYSWESKLPZ-UHFFFAOYSA-N
XLogP6.59
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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2-heptan-2-yloxy-3-(1-heptan-2-yloxyethyl)tetradecane
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dodecan-2-amine;hydrochloride
CID 86195878
[1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium
CID 87295589
octadecan-9-amine;hydrochloride
CID 19002510
henicosane-8,14-diamine;dihydrochloride
CID 170909168
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CID 123423274

Frequently Asked Questions

What is the IUPAC name of 2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride?
The IUPAC name of 2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride (CID 173469879) is 2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride.
What is the SMILES notation for 2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride?
The canonical SMILES for 2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride is CCCCCCCCCCCCCCC(C)OC(C(C)C)C(N)N.Cl.Cl.
What is the InChIKey of 2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride?
The InChIKey is VOSKYYSWESKLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2O.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(4)24-20(18(2)3)21(22)23;;/h18-21H,5-17,22-23H2,1-4H3;2*1H.
What are the key properties of 2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride?
2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride has a molecular weight of 415.53 g/mol, XLogP of 6.59, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride is sourced from PubChem (CID 173469879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).