5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride

C17H26ClNO3 — CID 5284409

IUPAC5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
SMILESCC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1
InChIKeyDNTDOBSIBZKFCP-YDALLXLXSA-N
MW327.85 g/mol
LogP2.76
Rot. Bonds5

About 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride

5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride (PubChem CID 5284409) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride.

Molecular Properties

Compound Name5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
PubChem CID5284409
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Name5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
SMILESCC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1
InChIKeyDNTDOBSIBZKFCP-YDALLXLXSA-N
XLogP2.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The IUPAC name of 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride (CID 5284409) is 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride.
What is the SMILES notation for 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The canonical SMILES for 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride is CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl.
What is the InChIKey of 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The InChIKey is DNTDOBSIBZKFCP-YDALLXLXSA-N. The full InChI is InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride is sourced from PubChem (CID 5284409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).