N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine

C27H31NO3S — CID 14509107

IUPACN,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C27H31NO3S/c1-5-26(21-9-7-6-8-10-21)27(23-13-17-25(18-14-23)32(4,29)30)22-11-15-24(16-12-22)31-20-19-28(2)3/h6-18H,5,19-20H2,1-4H3/b27-26+
InChIKeyGQOPYPFDMRFHBS-CYYJNZCTSA-N
MW449.62 g/mol
LogP5.40
Rot. Bonds9

About N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine (PubChem CID 14509107) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
PubChem CID14509107
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC NameN,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C27H31NO3S/c1-5-26(21-9-7-6-8-10-21)27(23-13-17-25(18-14-23)32(4,29)30)22-11-15-24(16-12-22)31-20-19-28(2)3/h6-18H,5,19-20H2,1-4H3/b27-26+
InChIKeyGQOPYPFDMRFHBS-CYYJNZCTSA-N
XLogP5.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine (CID 14509107) is N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine is CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The InChIKey is GQOPYPFDMRFHBS-CYYJNZCTSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-5-26(21-9-7-6-8-10-21)27(23-13-17-25(18-14-23)32(4,29)30)22-11-15-24(16-12-22)31-20-19-28(2)3/h6-18H,5,19-20H2,1-4H3/b27-26+.
What are the key properties of N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine has a molecular weight of 449.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 14509107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).