1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol

C16H25NOS — CID 104582862

IUPAC1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol
SMILESCSC(C)(C)CNC1CC(C)c2c(C)ccc(O)c21
InChIInChI=1S/C16H25NOS/c1-10-6-7-13(18)15-12(8-11(2)14(10)15)17-9-16(3,4)19-5/h6-7,11-12,17-18H,8-9H2,1-5H3
InChIKeyVSZAXQYQNBZJPM-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.98
Rot. Bonds4

About 1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol

1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol (PubChem CID 104582862) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol
PubChem CID104582862
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol
SMILESCSC(C)(C)CNC1CC(C)c2c(C)ccc(O)c21
InChIInChI=1S/C16H25NOS/c1-10-6-7-13(18)15-12(8-11(2)14(10)15)17-9-16(3,4)19-5/h6-7,11-12,17-18H,8-9H2,1-5H3
InChIKeyVSZAXQYQNBZJPM-UHFFFAOYSA-N
XLogP3.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.98
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

1,7-dimethyl-3-(3,3,3-trifluoropropylamino)-2,3-dihydro-1H-inden-4-ol
CID 63226189
1,7-dimethyl-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-ol
CID 43189533
3-(2-bromoprop-2-enylamino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 113429324
2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid
CID 43135104
2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-N,N-dimethylacetamide
CID 43310857
3-(3-hydroxybutylamino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 64913231
2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetamide
CID 16777146
1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol
CID 43731248
3-(2,3-dimethylbutylamino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 64568288
1,7-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)-2,3-dihydro-1H-inden-4-ol
CID 43203893
1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol
CID 104582781
3-[2-[ethyl(methyl)amino]ethylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 62634150

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol (CID 104582862) is 1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol is CSC(C)(C)CNC1CC(C)c2c(C)ccc(O)c21.
What is the InChIKey of 1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol?
The InChIKey is VSZAXQYQNBZJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-10-6-7-13(18)15-12(8-11(2)14(10)15)17-9-16(3,4)19-5/h6-7,11-12,17-18H,8-9H2,1-5H3.
What are the key properties of 1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol?
1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol has a molecular weight of 279.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 104582862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).