methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine

C17H23NO3S — CID 173322724

IUPACmethanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
SMILESCS(=O)(=O)O.Cc1ccccc1CNCc1ccccc1C
InChIInChI=1S/C16H19N.CH4O3S/c1-13-7-3-5-9-15(13)11-17-12-16-10-6-4-8-14(16)2;1-5(2,3)4/h3-10,17H,11-12H2,1-2H3;1H3,(H,2,3,4)
InChIKeyWYCDADUBXRBRNB-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.10
Rot. Bonds4

About methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine

methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine (PubChem CID 173322724) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine.

Molecular Properties

Compound Namemethanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
PubChem CID173322724
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Namemethanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
SMILESCS(=O)(=O)O.Cc1ccccc1CNCc1ccccc1C
InChIInChI=1S/C16H19N.CH4O3S/c1-13-7-3-5-9-15(13)11-17-12-16-10-6-4-8-14(16)2;1-5(2,3)4/h3-10,17H,11-12H2,1-2H3;1H3,(H,2,3,4)
InChIKeyWYCDADUBXRBRNB-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 60912930
N-[(2-methylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 47052632
N-[(2-methylphenyl)methyl]ethanamine;hydrochloride
CID 17293898
N-ethyl-N-[3-[(2-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903438
4-[[(2-methylphenyl)methylamino]methyl]phenol
CID 39247073
2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]acetic acid
CID 103239796
1-(4-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 4724057
N-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylamino]acetamide
CID 108996489
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
N-[[2-(methoxymethyl)phenyl]methyl]-1-(2-methylphenyl)methanamine
CID 60744139
1-[(2-methylphenyl)methylamino]propan-2-ol;hydrochloride
CID 17293836
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine?
The IUPAC name of methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine (CID 173322724) is methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine.
What is the SMILES notation for methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine?
The canonical SMILES for methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine is CS(=O)(=O)O.Cc1ccccc1CNCc1ccccc1C.
What is the InChIKey of methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine?
The InChIKey is WYCDADUBXRBRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N.CH4O3S/c1-13-7-3-5-9-15(13)11-17-12-16-10-6-4-8-14(16)2;1-5(2,3)4/h3-10,17H,11-12H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine?
methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine has a molecular weight of 321.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine is sourced from PubChem (CID 173322724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).