N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine

C18H23NO4S — CID 51086176

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
SMILESCOc1ccc(CNCc2ccc(CS(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H23NO4S/c1-22-17-9-8-16(10-18(17)23-2)12-19-11-14-4-6-15(7-5-14)13-24(3,20)21/h4-10,19H,11-13H2,1-3H3
InChIKeyTWHLEGIMCBNCPI-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.54
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine

N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine (PubChem CID 51086176) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
PubChem CID51086176
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
SMILESCOc1ccc(CNCc2ccc(CS(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H23NO4S/c1-22-17-9-8-16(10-18(17)23-2)12-19-11-14-4-6-15(7-5-14)13-24(3,20)21/h4-10,19H,11-13H2,1-3H3
InChIKeyTWHLEGIMCBNCPI-UHFFFAOYSA-N
XLogP2.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
CID 11303039
CID 11303039
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;oxalic acid
CID 17365906
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 119113161
1-(3,4-dimethoxyphenyl)-N-[(2,6-dimethylphenyl)methyl]methanamine
CID 81318644
N-[(3,4-dimethoxyphenyl)methyl]propane-2-sulfonamide
CID 47371248
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-(methylsulfonylmethyl)benzamide
CID 28546925
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
N-[(3-methoxy-4-phenoxyphenyl)methyl]-1-phenylmethanamine
CID 57119398
1-(3,4-dimethoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47008110
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine (CID 51086176) is N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine is COc1ccc(CNCc2ccc(CS(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
The InChIKey is TWHLEGIMCBNCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-22-17-9-8-16(10-18(17)23-2)12-19-11-14-4-6-15(7-5-14)13-24(3,20)21/h4-10,19H,11-13H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine has a molecular weight of 349.45 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine is sourced from PubChem (CID 51086176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).