4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride

C18H31ClN2O — CID 2835280

IUPAC4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc(CNCCC2CCOC(C)(C)C2)cc1.Cl
InChIInChI=1S/C18H30N2O.ClH/c1-18(2)13-15(10-12-21-18)9-11-19-14-16-5-7-17(8-6-16)20(3)4;/h5-8,15,19H,9-14H2,1-4H3;1H
InChIKeyAUEKGLLTZSJYKA-UHFFFAOYSA-N
MW326.91 g/mol
LogP3.86
Rot. Bonds6

About 4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride

4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride (PubChem CID 2835280) has the molecular formula C18H31ClN2O and a molecular weight of 326.91 g/mol. Its IUPAC name is 4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride
PubChem CID2835280
Molecular FormulaC18H31ClN2O
Molecular Weight326.91 g/mol
Exact Mass326.21
IUPAC Name4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc(CNCCC2CCOC(C)(C)C2)cc1.Cl
InChIInChI=1S/C18H30N2O.ClH/c1-18(2)13-15(10-12-21-18)9-11-19-14-16-5-7-17(8-6-16)20(3)4;/h5-8,15,19H,9-14H2,1-4H3;1H
InChIKeyAUEKGLLTZSJYKA-UHFFFAOYSA-N
XLogP3.86
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.91
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride (CID 2835280) is 4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride is CN(C)c1ccc(CNCCC2CCOC(C)(C)C2)cc1.Cl.
What is the InChIKey of 4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride?
The InChIKey is AUEKGLLTZSJYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O.ClH/c1-18(2)13-15(10-12-21-18)9-11-19-14-16-5-7-17(8-6-16)20(3)4;/h5-8,15,19H,9-14H2,1-4H3;1H.
What are the key properties of 4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride?
4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride has a molecular weight of 326.91 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2-dimethyloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 2835280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).