N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine

C14H21N3O2S — CID 82008625

IUPACN-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine
SMILESCCC(C)NCc1nc2c(S(C)(=O)=O)cccc2n1C
InChIInChI=1S/C14H21N3O2S/c1-5-10(2)15-9-13-16-14-11(17(13)3)7-6-8-12(14)20(4,18)19/h6-8,10,15H,5,9H2,1-4H3
InChIKeyNFHAANDVDFVBKI-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.86
Rot. Bonds5

About N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine

N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine (PubChem CID 82008625) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine
PubChem CID82008625
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine
SMILESCCC(C)NCc1nc2c(S(C)(=O)=O)cccc2n1C
InChIInChI=1S/C14H21N3O2S/c1-5-10(2)15-9-13-16-14-11(17(13)3)7-6-8-12(14)20(4,18)19/h6-8,10,15H,5,9H2,1-4H3
InChIKeyNFHAANDVDFVBKI-UHFFFAOYSA-N
XLogP1.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-2-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)ethanamine
CID 82007699
1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol
CID 82007947
2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole
CID 106330376
2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
CID 102699464
1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine
CID 83017942
N-[(1-methylbenzimidazol-2-yl)methyl]methanesulfonamide
CID 110712040
2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
CID 102699463
1-N,1-N-dimethyl-3-N-[(1-methylbenzimidazol-2-yl)methyl]butane-1,3-diamine
CID 63000965
N-[(1-methylbenzimidazol-2-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640025
5-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)thiophen-2-amine
CID 82008114
N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-methylpropan-1-amine
CID 63065892
azane;2,4-diethyl-1-methylbenzimidazole
CID 69090242

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine?
The IUPAC name of N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine (CID 82008625) is N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine.
What is the SMILES notation for N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine?
The canonical SMILES for N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine is CCC(C)NCc1nc2c(S(C)(=O)=O)cccc2n1C.
What is the InChIKey of N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine?
The InChIKey is NFHAANDVDFVBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-5-10(2)15-9-13-16-14-11(17(13)3)7-6-8-12(14)20(4,18)19/h6-8,10,15H,5,9H2,1-4H3.
What are the key properties of N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine?
N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine has a molecular weight of 295.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 82008625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).