N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine

C15H21N3O2S — CID 60853947

IUPACN-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1ncc(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIInChI=1S/C15H21N3O2S/c1-4-11(2)16-10-15-17-9-14(18-15)12-5-7-13(8-6-12)21(3,19)20/h5-9,11,16H,4,10H2,1-3H3,(H,17,18)
InChIKeyWWRQNSVTZRQXSZ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.37
Rot. Bonds6

About N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine

N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine (PubChem CID 60853947) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine
PubChem CID60853947
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1ncc(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIInChI=1S/C15H21N3O2S/c1-4-11(2)16-10-15-17-9-14(18-15)12-5-7-13(8-6-12)21(3,19)20/h5-9,11,16H,4,10H2,1-3H3,(H,17,18)
InChIKeyWWRQNSVTZRQXSZ-UHFFFAOYSA-N
XLogP2.37
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]cyclopropanamine
CID 60841056
N-[(4-methylsulfonylphenyl)methyl]butan-2-amine
CID 61068227
N-[[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 60854851
1-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]butan-1-amine
CID 43650551
N-[[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 54925298
N-[[5-(2,4,5-trimethylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 62795802
N-[[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 82970925
N-[[5-(4-butan-2-ylphenyl)-1H-imidazol-2-yl]methyl]ethanamine
CID 116877297
N-[[5-(1-benzothiophen-2-yl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 114910432
N-[[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]methyl]propan-2-amine
CID 116877363
3-methoxy-1-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]propan-1-amine
CID 62475459
3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]pentan-1-ol
CID 111449262

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine?
The IUPAC name of N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine (CID 60853947) is N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine is CCC(C)NCc1ncc(-c2ccc(S(C)(=O)=O)cc2)[nH]1.
What is the InChIKey of N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine?
The InChIKey is WWRQNSVTZRQXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-11(2)16-10-15-17-9-14(18-15)12-5-7-13(8-6-12)21(3,19)20/h5-9,11,16H,4,10H2,1-3H3,(H,17,18).
What are the key properties of N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine?
N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine has a molecular weight of 307.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine is sourced from PubChem (CID 60853947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).