2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine

C13H17NO3S — CID 62582874

IUPAC2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H17NO3S/c1-4-8-14-10-11(2)17-12-6-5-7-13(9-12)18(3,15)16/h1,5-7,9,11,14H,8,10H2,2-3H3
InChIKeyFWNKKAHQCBRBKK-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.08
Rot. Bonds6

About 2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine

2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine (PubChem CID 62582874) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine
PubChem CID62582874
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H17NO3S/c1-4-8-14-10-11(2)17-12-6-5-7-13(9-12)18(3,15)16/h1,5-7,9,11,14H,8,10H2,2-3H3
InChIKeyFWNKKAHQCBRBKK-UHFFFAOYSA-N
XLogP1.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine
CID 62582496
N-(3-methoxypropyl)-2-(3-methylsulfonylphenoxy)propan-1-amine
CID 62582683
N-ethyl-2-(3-methylsulfonylphenoxy)butan-1-amine
CID 62486290
2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62573056
2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid
CID 64721796
N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 62571922
methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
CID 122417383
2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide
CID 47145088
2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
CID 43806985
2-(3-methylsulfonylphenoxy)pentanehydrazide
CID 83048030
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111685968

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine (CID 62582874) is 2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)Oc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine?
The InChIKey is FWNKKAHQCBRBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-4-8-14-10-11(2)17-12-6-5-7-13(9-12)18(3,15)16/h1,5-7,9,11,14H,8,10H2,2-3H3.
What are the key properties of 2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine?
2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine has a molecular weight of 267.35 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 62582874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).