N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine

C14H18N2O2S — CID 55039519

IUPACN-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
SMILESCn1cccc1CNCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N2O2S/c1-16-9-3-4-13(16)11-15-10-12-5-7-14(8-6-12)19(2,17)18/h3-9,15H,10-11H2,1-2H3
InChIKeyWDEPDPSCNWWXKZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.72
Rot. Bonds5

About N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine

N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine (PubChem CID 55039519) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
PubChem CID55039519
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
SMILESCn1cccc1CNCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N2O2S/c1-16-9-3-4-13(16)11-15-10-12-5-7-14(8-6-12)19(2,17)18/h3-9,15H,10-11H2,1-2H3
InChIKeyWDEPDPSCNWWXKZ-UHFFFAOYSA-N
XLogP1.72
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-N-[(1-methylpyrrol-2-yl)methyl]methanamine;hydrochloride
CID 17332528
3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide
CID 62131867
1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 28878132
1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203215
4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 103721191
N-[(3,4-dichlorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 48563474
N-[(4-methylsulfonylphenyl)methyl]formamide
CID 64992052
N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 66141193
[1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 111436552
2-fluoro-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 130478285
N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine;hydrochloride
CID 17293409
N,N'-bis[3-[(4-methylsulfonylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791342

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine (CID 55039519) is N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine is Cn1cccc1CNCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The InChIKey is WDEPDPSCNWWXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-16-9-3-4-13(16)11-15-10-12-5-7-14(8-6-12)19(2,17)18/h3-9,15H,10-11H2,1-2H3.
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine has a molecular weight of 278.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 55039519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).