1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride

C19H32ClNO4 — CID 134148397

IUPAC1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride
SMILESCOc1ccc(C(=O)CC(C)C)c(OCC(O)CNC(C)(C)C)c1.Cl
InChIInChI=1S/C19H31NO4.ClH/c1-13(2)9-17(22)16-8-7-15(23-6)10-18(16)24-12-14(21)11-20-19(3,4)5;/h7-8,10,13-14,20-21H,9,11-12H2,1-6H3;1H
InChIKeyJDRJOKWNZIOFIT-UHFFFAOYSA-N
MW373.92 g/mol
LogP3.47
Rot. Bonds9

About 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride

1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride (PubChem CID 134148397) has the molecular formula C19H32ClNO4 and a molecular weight of 373.92 g/mol. Its IUPAC name is 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride
PubChem CID134148397
Molecular FormulaC19H32ClNO4
Molecular Weight373.92 g/mol
Exact Mass373.20
IUPAC Name1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride
SMILESCOc1ccc(C(=O)CC(C)C)c(OCC(O)CNC(C)(C)C)c1.Cl
InChIInChI=1S/C19H31NO4.ClH/c1-13(2)9-17(22)16-8-7-15(23-6)10-18(16)24-12-14(21)11-20-19(3,4)5;/h7-8,10,13-14,20-21H,9,11-12H2,1-6H3;1H
InChIKeyJDRJOKWNZIOFIT-UHFFFAOYSA-N
XLogP3.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride 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

1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one
CID 134146662
2-[[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 39915376
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 41135244
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
CID 83987880
1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988101
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
CID 139024800
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride?
The IUPAC name of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride (CID 134148397) is 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride is COc1ccc(C(=O)CC(C)C)c(OCC(O)CNC(C)(C)C)c1.Cl.
What is the InChIKey of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride?
The InChIKey is JDRJOKWNZIOFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4.ClH/c1-13(2)9-17(22)16-8-7-15(23-6)10-18(16)24-12-14(21)11-20-19(3,4)5;/h7-8,10,13-14,20-21H,9,11-12H2,1-6H3;1H.
What are the key properties of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride?
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride has a molecular weight of 373.92 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 134148397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).