N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine

C13H22N2O3S — CID 79610199

IUPACN-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
SMILESCc1ccc(CNCC2CCCN(S(C)(=O)=O)C2)o1
InChIInChI=1S/C13H22N2O3S/c1-11-5-6-13(18-11)9-14-8-12-4-3-7-15(10-12)19(2,16)17/h5-6,12,14H,3-4,7-10H2,1-2H3
InChIKeyLYFZXUDTIDHPTK-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.35
Rot. Bonds5

About N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine

N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine (PubChem CID 79610199) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
PubChem CID79610199
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
SMILESCc1ccc(CNCC2CCCN(S(C)(=O)=O)C2)o1
InChIInChI=1S/C13H22N2O3S/c1-11-5-6-13(18-11)9-14-8-12-4-3-7-15(10-12)19(2,16)17/h5-6,12,14H,3-4,7-10H2,1-2H3
InChIKeyLYFZXUDTIDHPTK-UHFFFAOYSA-N
XLogP1.35
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604623
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 107232938
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79609475
1-(1-methylsulfonylpiperidin-3-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106398693
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79604712
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]methanamine
CID 79612064
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
N-[(5-ethylfuran-2-yl)methyl]-1-methylsulfonylpiperidin-3-amine
CID 75426807
N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 50949176
(2S)-N-[(5-methylfuran-2-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39855262

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine (CID 79610199) is N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine is Cc1ccc(CNCC2CCCN(S(C)(=O)=O)C2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The InChIKey is LYFZXUDTIDHPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-11-5-6-13(18-11)9-14-8-12-4-3-7-15(10-12)19(2,16)17/h5-6,12,14H,3-4,7-10H2,1-2H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine has a molecular weight of 286.40 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine is sourced from PubChem (CID 79610199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).