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

C15H23ClN2O2S — CID 107232938

IUPACN-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
SMILESCS(=O)(=O)N1CCCC(CNCc2ccc(CCl)cc2)C1
InChIInChI=1S/C15H23ClN2O2S/c1-21(19,20)18-8-2-3-15(12-18)11-17-10-14-6-4-13(9-16)5-7-14/h4-7,15,17H,2-3,8-12H2,1H3
InChIKeyRQXGTZCXKWKDSG-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.19
Rot. Bonds6

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

N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine (PubChem CID 107232938) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
PubChem CID107232938
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
SMILESCS(=O)(=O)N1CCCC(CNCc2ccc(CCl)cc2)C1
InChIInChI=1S/C15H23ClN2O2S/c1-21(19,20)18-8-2-3-15(12-18)11-17-10-14-6-4-13(9-16)5-7-14/h4-7,15,17H,2-3,8-12H2,1H3
InChIKeyRQXGTZCXKWKDSG-UHFFFAOYSA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79610199
3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79622479
4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79619930
N-(furan-2-ylmethyl)-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604623
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
2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 106046270
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
1-(1-methylsulfonylpiperidin-3-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106398693
1-(4-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 79611252

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine (CID 107232938) is N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine is CS(=O)(=O)N1CCCC(CNCc2ccc(CCl)cc2)C1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The InChIKey is RQXGTZCXKWKDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-21(19,20)18-8-2-3-15(12-18)11-17-10-14-6-4-13(9-16)5-7-14/h4-7,15,17H,2-3,8-12H2,1H3.
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine has a molecular weight of 330.88 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine is sourced from PubChem (CID 107232938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).