N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride

C12H20ClNO3S — CID 159119031

IUPACN-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride
SMILESCC(C)NCCOc1cccc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C12H19NO3S.ClH/c1-10(2)13-7-8-16-11-5-4-6-12(9-11)17(3,14)15;/h4-6,9-10,13H,7-8H2,1-3H3;1H
InChIKeyZNWXDIZFRKWSQQ-UHFFFAOYSA-N
MW293.82 g/mol
LogP1.89
Rot. Bonds6

About N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride

N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride (PubChem CID 159119031) has the molecular formula C12H20ClNO3S and a molecular weight of 293.82 g/mol. Its IUPAC name is N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride
PubChem CID159119031
Molecular FormulaC12H20ClNO3S
Molecular Weight293.82 g/mol
Exact Mass293.09
IUPAC NameN-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride
SMILESCC(C)NCCOc1cccc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C12H19NO3S.ClH/c1-10(2)13-7-8-16-11-5-4-6-12(9-11)17(3,14)15;/h4-6,9-10,13H,7-8H2,1-3H3;1H
InChIKeyZNWXDIZFRKWSQQ-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mesdopetam
CID 70980485
N,N-diethyl-4-{2-[(methylsulfonyl)amino]ethoxy}benzenesulfonamide
CID 4919367
1-(2-Aminoethoxy)-4-methanesulfonylbenzene
CID 43806902
Ethylamine, 2-(4-methoxyphenylsulfonyl)-N-methyl-, hydrochloride
CID 49337
2-(4-Methoxybenzene-1-sulfonyl)-N,N-dimethylethan-1-amine--hydrogen chloride (1/1)
CID 49341
Butylamine, N-(2-(4-methoxyphenylsulfonyl)ethyl)-, hydrochloride
CID 3050835
(R)-6-(4-(methylsulfonyl)phenoxy)-1,4-oxazepane
CID 77059090
N-[2-(4-ethoxyphenyl)sulfanylethyl]ethanesulfonamide
CID 53595984
N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine
CID 56794038
2,2-difluoro-N-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]ethanamine
CID 72006611
[3-(4-Methanesulfonylphenoxy)propyl](methyl)amine
CID 43807214
2-(4-Trifluoromethanesulfonylphenoxy)ethan-1-amine hydrochloride
CID 71757736

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride?
The IUPAC name of N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride (CID 159119031) is N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride?
The canonical SMILES for N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride is CC(C)NCCOc1cccc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride?
The InChIKey is ZNWXDIZFRKWSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S.ClH/c1-10(2)13-7-8-16-11-5-4-6-12(9-11)17(3,14)15;/h4-6,9-10,13H,7-8H2,1-3H3;1H.
What are the key properties of N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride?
N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride has a molecular weight of 293.82 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 159119031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).