2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol

C18H22BrNO3 — CID 17054461

IUPAC2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
SMILESCOc1cc(CNCCO)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H22BrNO3/c1-13-3-5-14(6-4-13)12-23-18-16(19)9-15(10-17(18)22-2)11-20-7-8-21/h3-6,9-10,20-21H,7-8,11-12H2,1-2H3
InChIKeyJBDNRPAEXPRKPF-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.43
Rot. Bonds8

About 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol

2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol (PubChem CID 17054461) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
PubChem CID17054461
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
SMILESCOc1cc(CNCCO)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H22BrNO3/c1-13-3-5-14(6-4-13)12-23-18-16(19)9-15(10-17(18)22-2)11-20-7-8-21/h3-6,9-10,20-21H,7-8,11-12H2,1-2H3
InChIKeyJBDNRPAEXPRKPF-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
CID 17214327
2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 17057337
2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 17155162
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17054533
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
CID 43622701
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17055364
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 29227314
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol (CID 17054461) is 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol is COc1cc(CNCCO)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol?
The InChIKey is JBDNRPAEXPRKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-13-3-5-14(6-4-13)12-23-18-16(19)9-15(10-17(18)22-2)11-20-7-8-21/h3-6,9-10,20-21H,7-8,11-12H2,1-2H3.
What are the key properties of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol?
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol has a molecular weight of 380.28 g/mol, XLogP of 3.43, 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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol is sourced from PubChem (CID 17054461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).