[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate

C15H17NO3S — CID 25032930

IUPAC[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CC(N)c2ccccc2)c1
InChIInChI=1S/C15H17NO3S/c1-20(17,18)19-14-9-5-6-12(10-14)11-15(16)13-7-3-2-4-8-13/h2-10,15H,11,16H2,1H3
InChIKeyVKBPMURBIRLBPN-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.27
Rot. Bonds5

About [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate

[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate (PubChem CID 25032930) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate
PubChem CID25032930
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CC(N)c2ccccc2)c1
InChIInChI=1S/C15H17NO3S/c1-20(17,18)19-14-9-5-6-12(10-14)11-15(16)13-7-3-2-4-8-13/h2-10,15H,11,16H2,1H3
InChIKeyVKBPMURBIRLBPN-UHFFFAOYSA-N
XLogP2.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1,2-bis(3-methoxyphenyl)ethanamine
CID 40618709
1,2-bis(3-methoxyphenyl)ethanamine;hydrochloride
CID 54599738
propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate
CID 87298355
(3-methylsulfonyloxyphenyl)methyl methanesulfonate
CID 59304405
4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate
CID 87298007
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
2-(3-chlorophenyl)-1-phenylethanamine;hydrochloride
CID 3052534
2-(3-fluorophenyl)-1-phenylethanamine;hydrochloride
CID 25032833
[3-(1-hydroxyethyl)phenyl] methanesulfonate
CID 75220208
1-[3-(2-methylpropyl)phenyl]-2-phenylethanamine
CID 116543879
2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 43095852
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 87297890

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate?
The IUPAC name of [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate (CID 25032930) is [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate.
What is the SMILES notation for [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate?
The canonical SMILES for [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(CC(N)c2ccccc2)c1.
What is the InChIKey of [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate?
The InChIKey is VKBPMURBIRLBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-20(17,18)19-14-9-5-6-12(10-14)11-15(16)13-7-3-2-4-8-13/h2-10,15H,11,16H2,1H3.
What are the key properties of [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate?
[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate has a molecular weight of 291.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate is sourced from PubChem (CID 25032930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).