2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride

C15H25BrCl2N2O3 — CID 17332395

IUPAC2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
SMILESC=CCOc1c(Br)cc(CNCCNCCO)cc1OC.Cl.Cl
InChIInChI=1S/C15H23BrN2O3.2ClH/c1-3-8-21-15-13(16)9-12(10-14(15)20-2)11-18-5-4-17-6-7-19;;/h3,9-10,17-19H,1,4-8,11H2,2H3;2*1H
InChIKeyNGFZJMYAODLCBC-UHFFFAOYSA-N
MW432.19 g/mol
LogP2.54
Rot. Bonds11

About 2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride

2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride (PubChem CID 17332395) has the molecular formula C15H25BrCl2N2O3 and a molecular weight of 432.19 g/mol. Its IUPAC name is 2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
PubChem CID17332395
Molecular FormulaC15H25BrCl2N2O3
Molecular Weight432.19 g/mol
Exact Mass430.04
IUPAC Name2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
SMILESC=CCOc1c(Br)cc(CNCCNCCO)cc1OC.Cl.Cl
InChIInChI=1S/C15H23BrN2O3.2ClH/c1-3-8-21-15-13(16)9-12(10-14(15)20-2)11-18-5-4-17-6-7-19;;/h3,9-10,17-19H,1,4-8,11H2,2H3;2*1H
InChIKeyNGFZJMYAODLCBC-UHFFFAOYSA-N
XLogP2.54
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.19
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291143
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine
CID 17214767
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293212
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 17054461
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120963107
2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
CID 17214327
N-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 60888312

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride?
The IUPAC name of 2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride (CID 17332395) is 2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride.
What is the SMILES notation for 2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride?
The canonical SMILES for 2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride is C=CCOc1c(Br)cc(CNCCNCCO)cc1OC.Cl.Cl.
What is the InChIKey of 2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride?
The InChIKey is NGFZJMYAODLCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3.2ClH/c1-3-8-21-15-13(16)9-12(10-14(15)20-2)11-18-5-4-17-6-7-19;;/h3,9-10,17-19H,1,4-8,11H2,2H3;2*1H.
What are the key properties of 2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride?
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride has a molecular weight of 432.19 g/mol, XLogP of 2.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride is sourced from PubChem (CID 17332395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).