4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine

C30H38FN3OS — CID 153389672

IUPAC4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine
SMILESCN(C)Cc1ccc(S(N)=O)cc1.Cc1cc(-c2cc(C(C)C)c3c(c2)C(C)C=C(N)C3)ccc1F
InChIInChI=1S/C21H24FN.C9H14N2OS/c1-12(2)18-9-16(15-5-6-21(22)14(4)7-15)10-19-13(3)8-17(23)11-20(18)19;1-11(2)7-8-3-5-9(6-4-8)13(10)12/h5-10,12-13H,11,23H2,1-4H3;3-6H,7,10H2,1-2H3
InChIKeyYYGOQLRAWQCQSM-UHFFFAOYSA-N
MW507.72 g/mol
LogP6.16
Rot. Bonds5

About 4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine

4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine (PubChem CID 153389672) has the molecular formula C30H38FN3OS and a molecular weight of 507.72 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine
PubChem CID153389672
Molecular FormulaC30H38FN3OS
Molecular Weight507.72 g/mol
Exact Mass507.27
IUPAC Name4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine
SMILESCN(C)Cc1ccc(S(N)=O)cc1.Cc1cc(-c2cc(C(C)C)c3c(c2)C(C)C=C(N)C3)ccc1F
InChIInChI=1S/C21H24FN.C9H14N2OS/c1-12(2)18-9-16(15-5-6-21(22)14(4)7-15)10-19-13(3)8-17(23)11-20(18)19;1-11(2)7-8-3-5-9(6-4-8)13(10)12/h5-10,12-13H,11,23H2,1-4H3;3-6H,7,10H2,1-2H3
InChIKeyYYGOQLRAWQCQSM-UHFFFAOYSA-N
XLogP6.16
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide
CID 167148461
4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522980
3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal
CID 146613179
N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide
CID 142561599
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459166
2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol
CID 89189696
N-[[4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-2-amine
CID 54911620
2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide
CID 167148482
5-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-1H-pyrazol-3-amine
CID 117038736
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215694
N-[(4-fluoro-3-methylphenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 115202640
4-[(dimethylamino)methyl]benzenesulfinic acid
CID 20583484

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine?
The IUPAC name of 4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine (CID 153389672) is 4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine.
What is the SMILES notation for 4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine?
The canonical SMILES for 4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine is CN(C)Cc1ccc(S(N)=O)cc1.Cc1cc(-c2cc(C(C)C)c3c(c2)C(C)C=C(N)C3)ccc1F.
What is the InChIKey of 4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine?
The InChIKey is YYGOQLRAWQCQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN.C9H14N2OS/c1-12(2)18-9-16(15-5-6-21(22)14(4)7-15)10-19-13(3)8-17(23)11-20(18)19;1-11(2)7-8-3-5-9(6-4-8)13(10)12/h5-10,12-13H,11,23H2,1-4H3;3-6H,7,10H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine?
4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine has a molecular weight of 507.72 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]benzenesulfinamide;6-(4-fluoro-3-methylphenyl)-4-methyl-8-propan-2-yl-1,4-dihydronaphthalen-2-amine is sourced from PubChem (CID 153389672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).