8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one

C16H23NO3 — CID 4713255

IUPAC8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)NCC(O)Oc1cccc2c1C(=O)CCC2
InChIInChI=1S/C16H23NO3/c1-16(2,3)17-10-14(19)20-13-9-5-7-11-6-4-8-12(18)15(11)13/h5,7,9,14,17,19H,4,6,8,10H2,1-3H3
InChIKeyFAAVDEZSUNCBFS-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.29
Rot. Bonds4

About 8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one

8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 4713255) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID4713255
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)NCC(O)Oc1cccc2c1C(=O)CCC2
InChIInChI=1S/C16H23NO3/c1-16(2,3)17-10-14(19)20-13-9-5-7-11-6-4-8-12(18)15(11)13/h5,7,9,14,17,19H,4,6,8,10H2,1-3H3
InChIKeyFAAVDEZSUNCBFS-UHFFFAOYSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-1H-naphthalen-2-one
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Frequently Asked Questions

What is the IUPAC name of 8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 4713255) is 8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one is CC(C)(C)NCC(O)Oc1cccc2c1C(=O)CCC2.
What is the InChIKey of 8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is FAAVDEZSUNCBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)17-10-14(19)20-13-9-5-7-11-6-4-8-12(18)15(11)13/h5,7,9,14,17,19H,4,6,8,10H2,1-3H3.
What are the key properties of 8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one?
8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 277.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 4713255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).