1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid

C11H19NO4S — CID 23619205

IUPAC1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid
SMILESCc1ccc(CC(C)N)cc1C.O=S(=O)(O)O
InChIInChI=1S/C11H17N.H2O4S/c1-8-4-5-11(6-9(8)2)7-10(3)12;1-5(2,3)4/h4-6,10H,7,12H2,1-3H3;(H2,1,2,3,4)
InChIKeyLJKHZLQTBIECLZ-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.54
Rot. Bonds2

About 1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid

1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid (PubChem CID 23619205) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid
PubChem CID23619205
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid
SMILESCc1ccc(CC(C)N)cc1C.O=S(=O)(O)O
InChIInChI=1S/C11H17N.H2O4S/c1-8-4-5-11(6-9(8)2)7-10(3)12;1-5(2,3)4/h4-6,10H,7,12H2,1-3H3;(H2,1,2,3,4)
InChIKeyLJKHZLQTBIECLZ-UHFFFAOYSA-N
XLogP1.54
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

λ2-plumbane;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
CID 173242520
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
1-(3-bromo-4-methylphenyl)propan-2-amine
CID 83710327
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
1-(4-chloro-3-methylphenyl)propan-2-amine;ethane
CID 143509041
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
CID 63835823
(2S)-4-(3,4-dimethylphenyl)butan-2-amine
CID 42077524
4-(2-aminopropyl)-N,N,2-trimethylaniline
CID 3043622
methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid?
The IUPAC name of 1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid (CID 23619205) is 1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid.
What is the SMILES notation for 1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid?
The canonical SMILES for 1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid is Cc1ccc(CC(C)N)cc1C.O=S(=O)(O)O.
What is the InChIKey of 1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid?
The InChIKey is LJKHZLQTBIECLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.H2O4S/c1-8-4-5-11(6-9(8)2)7-10(3)12;1-5(2,3)4/h4-6,10H,7,12H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid?
1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid has a molecular weight of 261.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid is sourced from PubChem (CID 23619205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).