(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine

C18H22BrNO2 — CID 2238336

IUPAC(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
SMILESCCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C18H22BrNO2/c1-4-22-17-11-14(10-16(19)18(17)21-3)12-20-13(2)15-8-6-5-7-9-15/h5-11,13,20H,4,12H2,1-3H3/t13-/m1/s1
InChIKeyWYNQRZARKBHRMU-CYBMUJFWSA-N
MW364.28 g/mol
LogP4.71
Rot. Bonds7

About (1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine

(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine (PubChem CID 2238336) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is (1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
PubChem CID2238336
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Name(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
SMILESCCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C18H22BrNO2/c1-4-22-17-11-14(10-16(19)18(17)21-3)12-20-13(2)15-8-6-5-7-9-15/h5-11,13,20H,4,12H2,1-3H3/t13-/m1/s1
InChIKeyWYNQRZARKBHRMU-CYBMUJFWSA-N
XLogP4.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
(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
(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78824249
(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
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721232
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine?
The IUPAC name of (1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine (CID 2238336) is (1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine?
The canonical SMILES for (1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine is CCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OC.
What is the InChIKey of (1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine?
The InChIKey is WYNQRZARKBHRMU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22BrNO2/c1-4-22-17-11-14(10-16(19)18(17)21-3)12-20-13(2)15-8-6-5-7-9-15/h5-11,13,20H,4,12H2,1-3H3/t13-/m1/s1.
What are the key properties of (1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine?
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine has a molecular weight of 364.28 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 2238336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).