2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol

C18H22BrNO3 — CID 4721232

IUPAC2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
SMILESCCOc1cc(CNCC(O)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C18H22BrNO3/c1-3-23-17-10-13(9-15(19)18(17)22-2)11-20-12-16(21)14-7-5-4-6-8-14/h4-10,16,20-21H,3,11-12H2,1-2H3
InChIKeyNGBUTBOLXGEAGG-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.68
Rot. Bonds8

About 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol

2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol (PubChem CID 4721232) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
PubChem CID4721232
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
SMILESCCOc1cc(CNCC(O)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C18H22BrNO3/c1-3-23-17-10-13(9-15(19)18(17)22-2)11-20-12-16(21)14-7-5-4-6-8-14/h4-10,16,20-21H,3,11-12H2,1-2H3
InChIKeyNGBUTBOLXGEAGG-UHFFFAOYSA-N
XLogP3.68
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 7311622
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 4720604
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
CID 8623169
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721212
1-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17295818
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 17295735
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17054533
2-[(2-bromo-4,5-diethoxyphenyl)methylamino]-1-phenylethanol
CID 66533959
(1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol
CID 51987234
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78824249

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol?
The IUPAC name of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol (CID 4721232) is 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol.
What is the SMILES notation for 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol?
The canonical SMILES for 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol is CCOc1cc(CNCC(O)c2ccccc2)cc(Br)c1OC.
What is the InChIKey of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol?
The InChIKey is NGBUTBOLXGEAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-3-23-17-10-13(9-15(19)18(17)22-2)11-20-12-16(21)14-7-5-4-6-8-14/h4-10,16,20-21H,3,11-12H2,1-2H3.
What are the key properties of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol?
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol has a molecular weight of 380.28 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol is sourced from PubChem (CID 4721232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).