N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine

C13H21FN2S — CID 112657864

IUPACN-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)N(C)Cc1cc(CN)ccc1F
InChIInChI=1S/C13H21FN2S/c1-10(9-17-3)16(2)8-12-6-11(7-15)4-5-13(12)14/h4-6,10H,7-9,15H2,1-3H3
InChIKeyVWMLLSFMEWSSNP-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.47
Rot. Bonds6

About N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine

N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine (PubChem CID 112657864) has the molecular formula C13H21FN2S and a molecular weight of 256.39 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
PubChem CID112657864
Molecular FormulaC13H21FN2S
Molecular Weight256.39 g/mol
Exact Mass256.14
IUPAC NameN-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)N(C)Cc1cc(CN)ccc1F
InChIInChI=1S/C13H21FN2S/c1-10(9-17-3)16(2)8-12-6-11(7-15)4-5-13(12)14/h4-6,10H,7-9,15H2,1-3H3
InChIKeyVWMLLSFMEWSSNP-UHFFFAOYSA-N
XLogP2.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,4-dimethylpentan-2-amine
CID 55001670
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,3-dimethylbutan-2-amine
CID 43569716
5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112667435
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112657803
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001858
N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 107455604
[3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 43530003
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,2-dimethylprop-2-en-1-amine
CID 107455650
2-amino-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenol
CID 112657650
1-[[5-(aminomethyl)-2-fluorophenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79382406
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-prop-2-enylpropan-2-amine
CID 107455517

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine?
The IUPAC name of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine (CID 112657864) is N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine.
What is the SMILES notation for N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine?
The canonical SMILES for N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine is CSCC(C)N(C)Cc1cc(CN)ccc1F.
What is the InChIKey of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine?
The InChIKey is VWMLLSFMEWSSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2S/c1-10(9-17-3)16(2)8-12-6-11(7-15)4-5-13(12)14/h4-6,10H,7-9,15H2,1-3H3.
What are the key properties of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine?
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine has a molecular weight of 256.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine is sourced from PubChem (CID 112657864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).