N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

C21H26BrNO4S — CID 112800109

IUPACN-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESC=CCOc1c(Br)cc(CNC(C)c2ccc(S(C)(=O)=O)cc2)cc1OCC
InChIInChI=1S/C21H26BrNO4S/c1-5-11-27-21-19(22)12-16(13-20(21)26-6-2)14-23-15(3)17-7-9-18(10-8-17)28(4,24)25/h5,7-10,12-13,15,23H,1,6,11,14H2,2-4H3
InChIKeyBWMPVOWLSKEUKX-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.67
Rot. Bonds10

About N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (PubChem CID 112800109) has the molecular formula C21H26BrNO4S and a molecular weight of 468.41 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
PubChem CID112800109
Molecular FormulaC21H26BrNO4S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC NameN-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESC=CCOc1c(Br)cc(CNC(C)c2ccc(S(C)(=O)=O)cc2)cc1OCC
InChIInChI=1S/C21H26BrNO4S/c1-5-11-27-21-19(22)12-16(13-20(21)26-6-2)14-23-15(3)17-7-9-18(10-8-17)28(4,24)25/h5,7-10,12-13,15,23H,1,6,11,14H2,2-4H3
InChIKeyBWMPVOWLSKEUKX-UHFFFAOYSA-N
XLogP4.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 112800115
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013
(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 29187023
(1S)-N-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994295
(1R)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994225
(1S)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994223
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (CID 112800109) is N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine is C=CCOc1c(Br)cc(CNC(C)c2ccc(S(C)(=O)=O)cc2)cc1OCC.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The InChIKey is BWMPVOWLSKEUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4S/c1-5-11-27-21-19(22)12-16(13-20(21)26-6-2)14-23-15(3)17-7-9-18(10-8-17)28(4,24)25/h5,7-10,12-13,15,23H,1,6,11,14H2,2-4H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine has a molecular weight of 468.41 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 112800109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).