4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride

C17H31ClN2O — CID 139786037

IUPAC4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride
SMILESCC(C)c1cc(CNCCN(C)C)cc(C(C)C)c1O.Cl
InChIInChI=1S/C17H30N2O.ClH/c1-12(2)15-9-14(11-18-7-8-19(5)6)10-16(13(3)4)17(15)20;/h9-10,12-13,18,20H,7-8,11H2,1-6H3;1H
InChIKeyOJXHYLHYLBQHMF-UHFFFAOYSA-N
MW314.90 g/mol
LogP3.71
Rot. Bonds7

About 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride

4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride (PubChem CID 139786037) has the molecular formula C17H31ClN2O and a molecular weight of 314.90 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride.

Molecular Properties

Compound Name4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride
PubChem CID139786037
Molecular FormulaC17H31ClN2O
Molecular Weight314.90 g/mol
Exact Mass314.21
IUPAC Name4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride
SMILESCC(C)c1cc(CNCCN(C)C)cc(C(C)C)c1O.Cl
InChIInChI=1S/C17H30N2O.ClH/c1-12(2)15-9-14(11-18-7-8-19(5)6)10-16(13(3)4)17(15)20;/h9-10,12-13,18,20H,7-8,11H2,1-6H3;1H
InChIKeyOJXHYLHYLBQHMF-UHFFFAOYSA-N
XLogP3.71
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.90
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide
CID 161131243
4-[[2-(dimethylamino)ethylamino]methyl]benzene-1,2-diol
CID 4663866
4-[(tert-butylamino)methyl]-2,6-di(propan-2-yl)phenol
CID 18958462
N-[(4-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3576210
4-ethyl-2,6-di(propan-2-yl)phenol
CID 3058292
N',N'-dimethyl-N-(pyrimidin-5-ylmethyl)ethane-1,2-diamine
CID 62763082
N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 70966338
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
4-amino-2-[[2-(dimethylamino)ethylamino]methyl]phenol
CID 153328752
N-[(3-tert-butylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 59788958
N-[(3,5-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 60788789

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride?
The IUPAC name of 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride (CID 139786037) is 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride.
What is the SMILES notation for 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride?
The canonical SMILES for 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride is CC(C)c1cc(CNCCN(C)C)cc(C(C)C)c1O.Cl.
What is the InChIKey of 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride?
The InChIKey is OJXHYLHYLBQHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O.ClH/c1-12(2)15-9-14(11-18-7-8-19(5)6)10-16(13(3)4)17(15)20;/h9-10,12-13,18,20H,7-8,11H2,1-6H3;1H.
What are the key properties of 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride?
4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride has a molecular weight of 314.90 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride is sourced from PubChem (CID 139786037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).