4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride

C12H20ClNO2S — CID 166001464

IUPAC4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride
SMILESCc1cc(C)cc(S(=O)(=O)CCCCN)c1.Cl
InChIInChI=1S/C12H19NO2S.ClH/c1-10-7-11(2)9-12(8-10)16(14,15)6-4-3-5-13;/h7-9H,3-6,13H2,1-2H3;1H
InChIKeyYQFVMKRMDAENGX-UHFFFAOYSA-N
MW277.82 g/mol
LogP2.24
Rot. Bonds5

About 4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride

4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride (PubChem CID 166001464) has the molecular formula C12H20ClNO2S and a molecular weight of 277.82 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride
PubChem CID166001464
Molecular FormulaC12H20ClNO2S
Molecular Weight277.82 g/mol
Exact Mass277.09
IUPAC Name4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride
SMILESCc1cc(C)cc(S(=O)(=O)CCCCN)c1.Cl
InChIInChI=1S/C12H19NO2S.ClH/c1-10-7-11(2)9-12(8-10)16(14,15)6-4-3-5-13;/h7-9H,3-6,13H2,1-2H3;1H
InChIKeyYQFVMKRMDAENGX-UHFFFAOYSA-N
XLogP2.24
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride?
The IUPAC name of 4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride (CID 166001464) is 4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride is Cc1cc(C)cc(S(=O)(=O)CCCCN)c1.Cl.
What is the InChIKey of 4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride?
The InChIKey is YQFVMKRMDAENGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S.ClH/c1-10-7-11(2)9-12(8-10)16(14,15)6-4-3-5-13;/h7-9H,3-6,13H2,1-2H3;1H.
What are the key properties of 4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride?
4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride has a molecular weight of 277.82 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride is sourced from PubChem (CID 166001464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).