N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine

C19H24BrNO2 — CID 78894013

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCCOc1c(Br)cc(CNC(C)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H24BrNO2/c1-5-23-19-17(20)10-15(11-18(19)22-4)12-21-14(3)16-8-6-13(2)7-9-16/h6-11,14,21H,5,12H2,1-4H3
InChIKeyOEVSWTKSMOWRLV-UHFFFAOYSA-N
MW378.31 g/mol
LogP5.02
Rot. Bonds7

About N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine (PubChem CID 78894013) has the molecular formula C19H24BrNO2 and a molecular weight of 378.31 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
PubChem CID78894013
Molecular FormulaC19H24BrNO2
Molecular Weight378.31 g/mol
Exact Mass377.10
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCCOc1c(Br)cc(CNC(C)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H24BrNO2/c1-5-23-19-17(20)10-15(11-18(19)22-4)12-21-14(3)16-8-6-13(2)7-9-16/h6-11,14,21H,5,12H2,1-4H3
InChIKeyOEVSWTKSMOWRLV-UHFFFAOYSA-N
XLogP5.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.31
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 29187023
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
(1S)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994223
(1R)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994225
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 112800115

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine (CID 78894013) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine is CCOc1c(Br)cc(CNC(C)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine?
The InChIKey is OEVSWTKSMOWRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO2/c1-5-23-19-17(20)10-15(11-18(19)22-4)12-21-14(3)16-8-6-13(2)7-9-16/h6-11,14,21H,5,12H2,1-4H3.
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine has a molecular weight of 378.31 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 78894013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).