N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid

C12H21NO3S — CID 173055418

IUPACN,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.CN(C)Cc1ccccc1
InChIInChI=1S/C9H13N.C3H8O3S/c1-10(2)8-9-6-4-3-5-7-9;1-2-3-7(4,5)6/h3-7H,8H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyKVAWKSIMYXQBIM-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.03
Rot. Bonds4

About N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid

N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid (PubChem CID 173055418) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid
PubChem CID173055418
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.CN(C)Cc1ccccc1
InChIInChI=1S/C9H13N.C3H8O3S/c1-10(2)8-9-6-4-3-5-7-9;1-2-3-7(4,5)6/h3-7H,8H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyKVAWKSIMYXQBIM-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
N,N-dimethyl-1-phenylmethanamine;hydrobromide
CID 71398520
N,N-dimethyl-1-phenylmethanamine;phosphane
CID 174524909
N,N-dimethyl-1-phenylmethanamine;tetrahydrochloride
CID 172854351
benzene;N,N-dimethyl-1-phenylmethanamine;ethane
CID 90785154
fluorobenzene;propane-1-sulfonic acid
CID 174515950
N,N-dibenzylpropane-1-sulfonamide
CID 60642874
N,N-dimethyl-1-phenylmethanamine;gold(3+);dichloride
CID 71592559
N,N-dimethyl-1-phenylmethanamine;N-ethyl-N-methylethanamine
CID 154948707
N,N-dimethyl-1-phenylmethanamine;ethyl-hydroxy-dimethylazanium
CID 173434737
N,N-dimethyl-1-phenylmethanamine;2-methylidenepentanoic acid
CID 173041614
N-[4-[(dimethylamino)methyl]phenyl]propane-1-sulfonamide
CID 64585715

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid?
The IUPAC name of N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid (CID 173055418) is N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid.
What is the SMILES notation for N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid?
The canonical SMILES for N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid is CCCS(=O)(=O)O.CN(C)Cc1ccccc1.
What is the InChIKey of N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid?
The InChIKey is KVAWKSIMYXQBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C3H8O3S/c1-10(2)8-9-6-4-3-5-7-9;1-2-3-7(4,5)6/h3-7H,8H2,1-2H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid?
N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid has a molecular weight of 259.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid is sourced from PubChem (CID 173055418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).