N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

C14H19N3O2S — CID 63001655

IUPACN-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(NCc1nccn1C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H19N3O2S/c1-11(16-10-14-15-8-9-17(14)2)12-4-6-13(7-5-12)20(3,18)19/h4-9,11,16H,10H2,1-3H3
InChIKeyLTRXBDZXBHRHAJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.67
Rot. Bonds5

About N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (PubChem CID 63001655) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
PubChem CID63001655
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(NCc1nccn1C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H19N3O2S/c1-11(16-10-14-15-8-9-17(14)2)12-4-6-13(7-5-12)20(3,18)19/h4-9,11,16H,10H2,1-3H3
InChIKeyLTRXBDZXBHRHAJ-UHFFFAOYSA-N
XLogP1.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 81347675
(1R)-N-[(1-methylimidazol-2-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363525
N-[(1-methylimidazol-2-yl)-(4-methylsulfonylphenyl)methyl]ethanamine
CID 61315754
1-(3-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 56828209
2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline
CID 55064722
4-[1-[2-(1-methylimidazol-2-yl)ethylamino]ethyl]phenol
CID 61214125
N-[(1-methylimidazol-2-yl)methyl]-1-(3-propan-2-yloxyphenyl)ethanamine
CID 62357438
4-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 110440947
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
1-(2,4-dimethylphenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 62350126
1-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 43182189
N-(furan-2-ylmethyl)-1-(4-methylsulfonylphenyl)ethanamine
CID 16774640

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (CID 63001655) is N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine is CC(NCc1nccn1C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The InChIKey is LTRXBDZXBHRHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-11(16-10-14-15-8-9-17(14)2)12-4-6-13(7-5-12)20(3,18)19/h4-9,11,16H,10H2,1-3H3.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine has a molecular weight of 293.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 63001655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).