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

C17H25NO3 — CID 3914

IUPAC5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)NCC(O)COc1cccc2c1CCCC2=O
InChIInChI=1S/C17H25NO3/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
InChIKeyIXHBTMCLRNMKHZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.33
Rot. Bonds5

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

5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 3914) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID3914
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)NCC(O)COc1cccc2c1CCCC2=O
InChIInChI=1S/C17H25NO3/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
InChIKeyIXHBTMCLRNMKHZ-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Propranolol
CID 4946
Propafenone
CID 4932
Propranolol Hydrochloride
CID 62882
Levobunolol
CID 39468
Propafenone Hydrochloride
CID 36708
Dexpropranolol Hydrochloride
CID 66366
Dexpropranolol
CID 21138
Levopropranolol
CID 91536
Levobunolol Hydrochloride
CID 5284409
Propafenone, (R)-
CID 184819
Levopropranolol hydrochloride
CID 165193
Butofilolol
CID 68838

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 3914) is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one is CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O.
What is the InChIKey of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is IXHBTMCLRNMKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/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.
What are the key properties of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one?
5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 3914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).