N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine

C14H21ClN2O2S — CID 79604875

IUPACN-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
SMILESCS(=O)(=O)N1CCCC(CNCc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H21ClN2O2S/c1-20(18,19)17-8-2-3-13(11-17)10-16-9-12-4-6-14(15)7-5-12/h4-7,13,16H,2-3,8-11H2,1H3
InChIKeyQPNNCHGPEAXIRY-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.10
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine

N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine (PubChem CID 79604875) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
PubChem CID79604875
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
SMILESCS(=O)(=O)N1CCCC(CNCc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H21ClN2O2S/c1-20(18,19)17-8-2-3-13(11-17)10-16-9-12-4-6-14(15)7-5-12/h4-7,13,16H,2-3,8-11H2,1H3
InChIKeyQPNNCHGPEAXIRY-UHFFFAOYSA-N
XLogP2.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 107232938
1-(4-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 79611252
N-[(4-chlorophenyl)methyl]-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106023332
N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79610199
N-(furan-2-ylmethyl)-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604623
2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 106046270
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79604712
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79619930
(2R)-1-(4-chlorophenyl)-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]propan-2-amine
CID 97116075
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79609475

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine (CID 79604875) is N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine is CS(=O)(=O)N1CCCC(CNCc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The InChIKey is QPNNCHGPEAXIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-20(18,19)17-8-2-3-13(11-17)10-16-9-12-4-6-14(15)7-5-12/h4-7,13,16H,2-3,8-11H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine has a molecular weight of 316.85 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine is sourced from PubChem (CID 79604875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).