1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine

C17H21NO3S — CID 123390478

IUPAC1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine
SMILESCS(=O)(=O)c1cccc(CC(N)COCc2ccccc2)c1
InChIInChI=1S/C17H21NO3S/c1-22(19,20)17-9-5-8-15(11-17)10-16(18)13-21-12-14-6-3-2-4-7-14/h2-9,11,16H,10,12-13,18H2,1H3
InChIKeyNBUAWMMGJPKKKA-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.18
Rot. Bonds7

About 1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine

1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine (PubChem CID 123390478) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine
PubChem CID123390478
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine
SMILESCS(=O)(=O)c1cccc(CC(N)COCc2ccccc2)c1
InChIInChI=1S/C17H21NO3S/c1-22(19,20)17-9-5-8-15(11-17)10-16(18)13-21-12-14-6-3-2-4-7-14/h2-9,11,16H,10,12-13,18H2,1H3
InChIKeyNBUAWMMGJPKKKA-UHFFFAOYSA-N
XLogP2.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-3-phenylmethoxypropan-2-amine
CID 12815227
benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 123252120
(2R)-1-(3-methylsulfonylphenoxy)-3-phenylmethoxypropan-2-ol
CID 167872482
benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333
4-methyl-1-phenylmethoxypentan-2-amine
CID 13228785
(2S)-4-methyl-1-phenylmethoxypentan-2-amine
CID 13228786
benzyl 3-(3-methylsulfonylphenyl)propanoate
CID 174937202
(2S)-4-methyl-1-phenylmethoxypentan-2-amine;sulfane
CID 158419681
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
(2S)-2-amino-3-phenylmethoxypropane-1-thiol
CID 87876386
2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol
CID 83926423

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine?
The IUPAC name of 1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine (CID 123390478) is 1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine is CS(=O)(=O)c1cccc(CC(N)COCc2ccccc2)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine?
The InChIKey is NBUAWMMGJPKKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-22(19,20)17-9-5-8-15(11-17)10-16(18)13-21-12-14-6-3-2-4-7-14/h2-9,11,16H,10,12-13,18H2,1H3.
What are the key properties of 1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine?
1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine has a molecular weight of 319.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine is sourced from PubChem (CID 123390478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).