5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one

C17H23NO2 — CID 167699452

IUPAC5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one
SMILESCC1=Cc2c(cccc2[C@H](O)CNC(C)(C)C)CC1=O
InChIInChI=1S/C17H23NO2/c1-11-8-14-12(9-15(11)19)6-5-7-13(14)16(20)10-18-17(2,3)4/h5-8,16,18,20H,9-10H2,1-4H3/t16-/m1/s1
InChIKeyHYKWVXXIWKXNGS-MRXNPFEDSA-N
MW273.38 g/mol
LogP2.64
Rot. Bonds3

About 5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one

5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one (PubChem CID 167699452) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one.

Molecular Properties

Compound Name5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one
PubChem CID167699452
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one
SMILESCC1=Cc2c(cccc2[C@H](O)CNC(C)(C)C)CC1=O
InChIInChI=1S/C17H23NO2/c1-11-8-14-12(9-15(11)19)6-5-7-13(14)16(20)10-18-17(2,3)4/h5-8,16,18,20H,9-10H2,1-4H3/t16-/m1/s1
InChIKeyHYKWVXXIWKXNGS-MRXNPFEDSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one?
The IUPAC name of 5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one (CID 167699452) is 5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one.
What is the SMILES notation for 5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one?
The canonical SMILES for 5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one is CC1=Cc2c(cccc2[C@H](O)CNC(C)(C)C)CC1=O.
What is the InChIKey of 5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one?
The InChIKey is HYKWVXXIWKXNGS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11-8-14-12(9-15(11)19)6-5-7-13(14)16(20)10-18-17(2,3)4/h5-8,16,18,20H,9-10H2,1-4H3/t16-/m1/s1.
What are the key properties of 5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one?
5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one has a molecular weight of 273.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-3-methyl-1H-naphthalen-2-one is sourced from PubChem (CID 167699452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).