(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine

C25H28BrNO2 — CID 29187023

IUPAC(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H28BrNO2/c1-4-28-24-15-21(16-27-19(3)22-8-6-5-7-9-22)14-23(26)25(24)29-17-20-12-10-18(2)11-13-20/h5-15,19,27H,4,16-17H2,1-3H3/t19-/m0/s1
InChIKeyBAQXOMVBAPAUBH-IBGZPJMESA-N
MW454.41 g/mol
LogP6.59
Rot. Bonds9

About (1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine

(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine (PubChem CID 29187023) has the molecular formula C25H28BrNO2 and a molecular weight of 454.41 g/mol. Its IUPAC name is (1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
PubChem CID29187023
Molecular FormulaC25H28BrNO2
Molecular Weight454.41 g/mol
Exact Mass453.13
IUPAC Name(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H28BrNO2/c1-4-28-24-15-21(16-27-19(3)22-8-6-5-7-9-22)14-23(26)25(24)29-17-20-12-10-18(2)11-13-20/h5-15,19,27H,4,16-17H2,1-3H3/t19-/m0/s1
InChIKeyBAQXOMVBAPAUBH-IBGZPJMESA-N
XLogP6.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
(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
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
(1S)-N-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994295
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055344
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol
CID 17054532
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 17210645
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 51995102

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine (CID 29187023) is (1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine is CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of (1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The InChIKey is BAQXOMVBAPAUBH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28BrNO2/c1-4-28-24-15-21(16-27-19(3)22-8-6-5-7-9-22)14-23(26)25(24)29-17-20-12-10-18(2)11-13-20/h5-15,19,27H,4,16-17H2,1-3H3/t19-/m0/s1.
What are the key properties of (1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine has a molecular weight of 454.41 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 29187023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).