N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid

C14H21F3N2O4S — CID 118512519

IUPACN-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(c1ccccc1CN)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N2O2S.C2HF3O2/c1-3-4-9-14(17(2,15)16)12-8-6-5-7-11(12)10-13;3-2(4,5)1(6)7/h5-8H,3-4,9-10,13H2,1-2H3;(H,6,7)
InChIKeyMYBRKWWQLHVDPX-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.34
Rot. Bonds6

About N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 118512519) has the molecular formula C14H21F3N2O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID118512519
Molecular FormulaC14H21F3N2O4S
Molecular Weight370.39 g/mol
Exact Mass370.12
IUPAC NameN-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(c1ccccc1CN)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N2O2S.C2HF3O2/c1-3-4-9-14(17(2,15)16)12-8-6-5-7-11(12)10-13;3-2(4,5)1(6)7/h5-8H,3-4,9-10,13H2,1-2H3;(H,6,7)
InChIKeyMYBRKWWQLHVDPX-UHFFFAOYSA-N
XLogP2.34
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid
CID 175305554
tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate
CID 118512508
N-butyl-2-(2-ethyl-N-methylsulfonylanilino)-N-methylacetamide
CID 113154116
N-butyl-3-(2-fluoro-N-methylsulfonylanilino)-N-methylpropanamide
CID 113143446
2-methyl-N-[2-[N-methylsulfonyl-2-(trifluoromethyl)anilino]ethyl]propanamide
CID 113070881
N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]acetamide
CID 113069155
N-butyl-2-(2-ethyl-N-methylsulfonylanilino)acetamide
CID 27255894
N-tert-butyl-3-(2-ethyl-N-methylsulfonylanilino)propanamide
CID 113142715
4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688710
N-butyl-2-(2-fluoro-N-methylsulfonylanilino)-N-methylacetamide
CID 113154697
2-ethyl-N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]butanamide
CID 113069165
4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689101

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid (CID 118512519) is N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid is CCCCN(c1ccccc1CN)S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is MYBRKWWQLHVDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S.C2HF3O2/c1-3-4-9-14(17(2,15)16)12-8-6-5-7-11(12)10-13;3-2(4,5)1(6)7/h5-8H,3-4,9-10,13H2,1-2H3;(H,6,7).
What are the key properties of N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 370.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118512519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).