N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine

C17H29FN2S — CID 107455604

IUPACN-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1cc(CNC(C)C)ccc1F
InChIInChI=1S/C17H29FN2S/c1-6-16(12-21-5)20(4)11-15-9-14(7-8-17(15)18)10-19-13(2)3/h7-9,13,16,19H,6,10-12H2,1-5H3
InChIKeyUAIONBVBCGCSJF-UHFFFAOYSA-N
MW312.50 g/mol
LogP3.90
Rot. Bonds9

About N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine

N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine (PubChem CID 107455604) has the molecular formula C17H29FN2S and a molecular weight of 312.50 g/mol. Its IUPAC name is N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
PubChem CID107455604
Molecular FormulaC17H29FN2S
Molecular Weight312.50 g/mol
Exact Mass312.20
IUPAC NameN-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1cc(CNC(C)C)ccc1F
InChIInChI=1S/C17H29FN2S/c1-6-16(12-21-5)20(4)11-15-9-14(7-8-17(15)18)10-19-13(2)3/h7-9,13,16,19H,6,10-12H2,1-5H3
InChIKeyUAIONBVBCGCSJF-UHFFFAOYSA-N
XLogP3.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-methylsulfanyl-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]butan-2-amine
CID 115987823
N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N,2-dimethylbutan-1-amine
CID 107454209
N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N,2-dimethylbutan-2-amine
CID 107455111
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112657864
N-methyl-1-methylsulfanyl-N-[[6-[(propan-2-ylamino)methyl]-2-pyridinyl]methyl]butan-2-amine
CID 106907072
N-[[3-[[ethyl(prop-2-enyl)amino]methyl]-4-fluorophenyl]methyl]propan-2-amine
CID 107455498
2-fluoro-N,N-dimethyl-5-[(propan-2-ylamino)methyl]aniline
CID 84753813
N-[[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methylbutan-2-amine
CID 107454052
N-[[3-[[ethyl(prop-2-ynyl)amino]methyl]-4-fluorophenyl]methyl]propan-2-amine
CID 107455460
N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyloxan-4-amine
CID 107454373
methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 103909616
N-[[3-(3,5-difluorophenyl)-4-fluorophenyl]methyl]propan-2-amine
CID 61026035

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine (CID 107455604) is N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine is CCC(CSC)N(C)Cc1cc(CNC(C)C)ccc1F.
What is the InChIKey of N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The InChIKey is UAIONBVBCGCSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2S/c1-6-16(12-21-5)20(4)11-15-9-14(7-8-17(15)18)10-19-13(2)3/h7-9,13,16,19H,6,10-12H2,1-5H3.
What are the key properties of N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine has a molecular weight of 312.50 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 107455604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).