4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol

C19H24BrNO3 — CID 22081240

IUPAC4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol
SMILESCCCOc1ccc(CCNCc2cc(O)c(OC)cc2Br)cc1
InChIInChI=1S/C19H24BrNO3/c1-3-10-24-16-6-4-14(5-7-16)8-9-21-13-15-11-18(22)19(23-2)12-17(15)20/h4-7,11-12,21-22H,3,8-10,13H2,1-2H3
InChIKeyGRLWUELCLFEKRO-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.28
Rot. Bonds9

About 4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol

4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol (PubChem CID 22081240) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is 4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol
PubChem CID22081240
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Name4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol
SMILESCCCOc1ccc(CCNCc2cc(O)c(OC)cc2Br)cc1
InChIInChI=1S/C19H24BrNO3/c1-3-10-24-16-6-4-14(5-7-16)8-9-21-13-15-11-18(22)19(23-2)12-17(15)20/h4-7,11-12,21-22H,3,8-10,13H2,1-2H3
InChIKeyGRLWUELCLFEKRO-UHFFFAOYSA-N
XLogP4.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 29228113
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 66530786
5-bromo-2-methoxy-4-[(2-methoxyethylamino)methyl]phenol
CID 115625537
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533900
2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 61390265
N-[(2-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 43472507
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66535550
4-[2-[(2,5-dimethoxyphenyl)methylamino]ethyl]phenol
CID 61239059
2-methoxy-6-[[(4-propoxyphenyl)methylamino]methyl]phenol
CID 45030034
4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 66535633
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538759
2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027057

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol (CID 22081240) is 4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol is CCCOc1ccc(CCNCc2cc(O)c(OC)cc2Br)cc1.
What is the InChIKey of 4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol?
The InChIKey is GRLWUELCLFEKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3/c1-3-10-24-16-6-4-14(5-7-16)8-9-21-13-15-11-18(22)19(23-2)12-17(15)20/h4-7,11-12,21-22H,3,8-10,13H2,1-2H3.
What are the key properties of 4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol?
4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol has a molecular weight of 394.31 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 22081240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).