N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine

C17H19NO3S — CID 54162034

IUPACN-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine
SMILESCNCC=C(Oc1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C17H19NO3S/c1-18-13-12-17(14-6-4-3-5-7-14)21-15-8-10-16(11-9-15)22(2,19)20/h3-12,18H,13H2,1-2H3
InChIKeyOPBVFVWVEZGTCI-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.73
Rot. Bonds6

About N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine

N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine (PubChem CID 54162034) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine
PubChem CID54162034
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine
SMILESCNCC=C(Oc1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C17H19NO3S/c1-18-13-12-17(14-6-4-3-5-7-14)21-15-8-10-16(11-9-15)22(2,19)20/h3-12,18H,13H2,1-2H3
InChIKeyOPBVFVWVEZGTCI-UHFFFAOYSA-N
XLogP2.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylsulfonylphenyl) carbonate
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(Z)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
CID 46934100
N-(4-methylsulfonylphenoxy)methanamine
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(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
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N-benzyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096243
N-methyl-2-(4-methylsulfonylphenyl)sulfonylethanamine
CID 64675325
(4-bromophenyl) 4-methylsulfonylbenzoate
CID 26096451
2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
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2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid
CID 173012491
1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene
CID 46934876

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine?
The IUPAC name of N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine (CID 54162034) is N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine.
What is the SMILES notation for N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine?
The canonical SMILES for N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine is CNCC=C(Oc1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine?
The InChIKey is OPBVFVWVEZGTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-18-13-12-17(14-6-4-3-5-7-14)21-15-8-10-16(11-9-15)22(2,19)20/h3-12,18H,13H2,1-2H3.
What are the key properties of N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine?
N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine has a molecular weight of 317.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methylsulfonylphenoxy)-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 54162034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).