N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine

C20H26BrNO2 — CID 2949641

IUPACN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
SMILESCCCOc1cc(Br)c(CNC(C)c2ccccc2)cc1OCC
InChIInChI=1S/C20H26BrNO2/c1-4-11-24-20-13-18(21)17(12-19(20)23-5-2)14-22-15(3)16-9-7-6-8-10-16/h6-10,12-13,15,22H,4-5,11,14H2,1-3H3
InChIKeyJKPWOEQRJSGOTI-UHFFFAOYSA-N
MW392.34 g/mol
LogP5.49
Rot. Bonds9

About N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine

N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine (PubChem CID 2949641) has the molecular formula C20H26BrNO2 and a molecular weight of 392.34 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
PubChem CID2949641
Molecular FormulaC20H26BrNO2
Molecular Weight392.34 g/mol
Exact Mass391.11
IUPAC NameN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
SMILESCCCOc1cc(Br)c(CNC(C)c2ccccc2)cc1OCC
InChIInChI=1S/C20H26BrNO2/c1-4-11-24-20-13-18(21)17(12-19(20)23-5-2)14-22-15(3)16-9-7-6-8-10-16/h6-10,12-13,15,22H,4-5,11,14H2,1-3H3
InChIKeyJKPWOEQRJSGOTI-UHFFFAOYSA-N
XLogP5.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 78950351
2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide
CID 27100868
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66534985
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 66535562
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66533927
2-[(2-bromo-4,5-diethoxyphenyl)methylamino]-1-phenylethanol
CID 66533959
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66535024
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
(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29226441
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533900

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine (CID 2949641) is N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine is CCCOc1cc(Br)c(CNC(C)c2ccccc2)cc1OCC.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine?
The InChIKey is JKPWOEQRJSGOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO2/c1-4-11-24-20-13-18(21)17(12-19(20)23-5-2)14-22-15(3)16-9-7-6-8-10-16/h6-10,12-13,15,22H,4-5,11,14H2,1-3H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine?
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine has a molecular weight of 392.34 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 2949641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).