1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride

C19H33ClNO2- — CID 21237849

IUPAC1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
SMILESCc1cc(C)cc(OCC(O)CNC(C)(C)CC(C)(C)C)c1.[Cl-]
InChIInChI=1S/C19H33NO2.ClH/c1-14-8-15(2)10-17(9-14)22-12-16(21)11-20-19(6,7)13-18(3,4)5;/h8-10,16,20-21H,11-13H2,1-7H3;1H/p-1
InChIKeyLXWOQQQBKCKBSQ-UHFFFAOYSA-M
MW342.93 g/mol
LogP0.85
Rot. Bonds7

About 1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride

1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride (PubChem CID 21237849) has the molecular formula C19H33ClNO2- and a molecular weight of 342.93 g/mol. Its IUPAC name is 1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride.

Molecular Properties

Compound Name1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
PubChem CID21237849
Molecular FormulaC19H33ClNO2-
Molecular Weight342.93 g/mol
Exact Mass342.22
IUPAC Name1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
SMILESCc1cc(C)cc(OCC(O)CNC(C)(C)CC(C)(C)C)c1.[Cl-]
InChIInChI=1S/C19H33NO2.ClH/c1-14-8-15(2)10-17(9-14)22-12-16(21)11-20-19(6,7)13-18(3,4)5;/h8-10,16,20-21H,11-13H2,1-7H3;1H/p-1
InChIKeyLXWOQQQBKCKBSQ-UHFFFAOYSA-M
XLogP0.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.93
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 44785140
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004
1-(3-methoxyphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;hydrochloride
CID 2770265
1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 3417444
1-[3-[(2S)-2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 26002455
1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
CID 104760352
1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol
CID 65106826
1-(3,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60633357
1-[(1-methoxy-2-methylpropan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 115609480
1-(2-methylpentan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 115609672
1-(3,5-dimethylphenoxy)-3-(3-methylbutan-2-ylamino)propan-2-ol
CID 60632289

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride?
The IUPAC name of 1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride (CID 21237849) is 1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride.
What is the SMILES notation for 1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride?
The canonical SMILES for 1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride is Cc1cc(C)cc(OCC(O)CNC(C)(C)CC(C)(C)C)c1.[Cl-].
What is the InChIKey of 1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride?
The InChIKey is LXWOQQQBKCKBSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H33NO2.ClH/c1-14-8-15(2)10-17(9-14)22-12-16(21)11-20-19(6,7)13-18(3,4)5;/h8-10,16,20-21H,11-13H2,1-7H3;1H/p-1.
What are the key properties of 1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride?
1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride has a molecular weight of 342.93 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride is sourced from PubChem (CID 21237849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).