2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol

C17H23NOS — CID 104582863

IUPAC2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol
SMILESCSC(C)(C)CNC(C)c1ccc2ccccc2c1O
InChIInChI=1S/C17H23NOS/c1-12(18-11-17(2,3)20-4)14-10-9-13-7-5-6-8-15(13)16(14)19/h5-10,12,18-19H,11H2,1-4H3
InChIKeyLLSVHOGNGIGCFJ-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.34
Rot. Bonds5

About 2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol

2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol (PubChem CID 104582863) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol
PubChem CID104582863
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol
SMILESCSC(C)(C)CNC(C)c1ccc2ccccc2c1O
InChIInChI=1S/C17H23NOS/c1-12(18-11-17(2,3)20-4)14-10-9-13-7-5-6-8-15(13)16(14)19/h5-10,12,18-19H,11H2,1-4H3
InChIKeyLLSVHOGNGIGCFJ-UHFFFAOYSA-N
XLogP4.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-methyl-3-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol
CID 63981736
2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]acetic acid
CID 43135176
2-[1-[2-(dimethylamino)ethylamino]ethyl]naphthalen-1-ol
CID 16787222
2-[1-(4,4,4-trifluorobutylamino)ethyl]naphthalen-1-ol
CID 115516053
methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate
CID 43726068
2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]naphthalen-1-ol
CID 79090793
2-[1-(ethoxyamino)ethyl]naphthalen-1-ol
CID 82709739
2-[1-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]naphthalen-1-ol
CID 81389862
2-[1-(2-methylsulfinylethylamino)ethyl]naphthalen-1-ol
CID 104582523
2-(1-bromoethyl)naphthalen-1-ol
CID 140980182
2-[1-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]naphthalen-1-ol
CID 79353109
N-[2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]ethyl]methanesulfonamide
CID 43111802

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol?
The IUPAC name of 2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol (CID 104582863) is 2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol.
What is the SMILES notation for 2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol?
The canonical SMILES for 2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol is CSC(C)(C)CNC(C)c1ccc2ccccc2c1O.
What is the InChIKey of 2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol?
The InChIKey is LLSVHOGNGIGCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-12(18-11-17(2,3)20-4)14-10-9-13-7-5-6-8-15(13)16(14)19/h5-10,12,18-19H,11H2,1-4H3.
What are the key properties of 2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol?
2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol has a molecular weight of 289.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol is sourced from PubChem (CID 104582863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).