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

C21H29BrN2O3 — CID 17214327

IUPAC2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
SMILESCOc1cc(CNCCCNCCO)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C21H29BrN2O3/c1-16-4-6-17(7-5-16)15-27-21-19(22)12-18(13-20(21)26-2)14-24-9-3-8-23-10-11-25/h4-7,12-13,23-25H,3,8-11,14-15H2,1-2H3
InChIKeyCKLJXSVBLMDOQS-UHFFFAOYSA-N
MW437.38 g/mol
LogP3.41
Rot. Bonds12

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

2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol (PubChem CID 17214327) has the molecular formula C21H29BrN2O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is 2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
PubChem CID17214327
Molecular FormulaC21H29BrN2O3
Molecular Weight437.38 g/mol
Exact Mass436.14
IUPAC Name2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
SMILESCOc1cc(CNCCCNCCO)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C21H29BrN2O3/c1-16-4-6-17(7-5-16)15-27-21-19(22)12-18(13-20(21)26-2)14-24-9-3-8-23-10-11-25/h4-7,12-13,23-25H,3,8-11,14-15H2,1-2H3
InChIKeyCKLJXSVBLMDOQS-UHFFFAOYSA-N
XLogP3.41
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 17054461
2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 17057337
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209307
2-[3-[(3,4,5-trimethoxyphenyl)methylamino]propylamino]ethanol
CID 17214225
2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 17155162
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
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-5-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214953

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol?
The IUPAC name of 2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol (CID 17214327) is 2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol.
What is the SMILES notation for 2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol?
The canonical SMILES for 2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol is COc1cc(CNCCCNCCO)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of 2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol?
The InChIKey is CKLJXSVBLMDOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O3/c1-16-4-6-17(7-5-16)15-27-21-19(22)12-18(13-20(21)26-2)14-24-9-3-8-23-10-11-25/h4-7,12-13,23-25H,3,8-11,14-15H2,1-2H3.
What are the key properties of 2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol?
2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol has a molecular weight of 437.38 g/mol, XLogP of 3.41, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol is sourced from PubChem (CID 17214327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).