6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride

C19H30ClNO3 — CID 117068918

IUPAC6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride
SMILESCC(C)(C)NCC(O)COc1ccc2c(c1)CCC(C)(C)C2=O.Cl
InChIInChI=1S/C19H29NO3.ClH/c1-18(2,3)20-11-14(21)12-23-15-6-7-16-13(10-15)8-9-19(4,5)17(16)22;/h6-7,10,14,20-21H,8-9,11-12H2,1-5H3;1H
InChIKeyGHEHBBGYZIBYNY-UHFFFAOYSA-N
MW355.91 g/mol
LogP3.39
Rot. Bonds5

About 6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride

6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride (PubChem CID 117068918) has the molecular formula C19H30ClNO3 and a molecular weight of 355.91 g/mol. Its IUPAC name is 6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride.

Molecular Properties

Compound Name6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride
PubChem CID117068918
Molecular FormulaC19H30ClNO3
Molecular Weight355.91 g/mol
Exact Mass355.19
IUPAC Name6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride
SMILESCC(C)(C)NCC(O)COc1ccc2c(c1)CCC(C)(C)C2=O.Cl
InChIInChI=1S/C19H29NO3.ClH/c1-18(2,3)20-11-14(21)12-23-15-6-7-16-13(10-15)8-9-19(4,5)17(16)22;/h6-7,10,14,20-21H,8-9,11-12H2,1-5H3;1H
InChIKeyGHEHBBGYZIBYNY-UHFFFAOYSA-N
XLogP3.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol
CID 13300927
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
CID 115476132
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one
CID 141259927
6-[3-(tert-butylamino)-2-methylpropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 103074282

Frequently Asked Questions

What is the IUPAC name of 6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride?
The IUPAC name of 6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride (CID 117068918) is 6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride.
What is the SMILES notation for 6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride?
The canonical SMILES for 6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride is CC(C)(C)NCC(O)COc1ccc2c(c1)CCC(C)(C)C2=O.Cl.
What is the InChIKey of 6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride?
The InChIKey is GHEHBBGYZIBYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3.ClH/c1-18(2,3)20-11-14(21)12-23-15-6-7-16-13(10-15)8-9-19(4,5)17(16)22;/h6-7,10,14,20-21H,8-9,11-12H2,1-5H3;1H.
What are the key properties of 6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride?
6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride has a molecular weight of 355.91 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride is sourced from PubChem (CID 117068918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).