[1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C17H26BrClN2O2 — CID 120780742

IUPAC[1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESC=CCOc1c(Br)cc(CN2CCC(C)(CN)C2)cc1OC.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-4-7-22-16-14(18)8-13(9-15(16)21-3)10-20-6-5-17(2,11-19)12-20;/h4,8-9H,1,5-7,10-12,19H2,2-3H3;1H
InChIKeyXQDWMSIOIBIEQC-UHFFFAOYSA-N
MW405.76 g/mol
LogP3.62
Rot. Bonds7

About [1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120780742) has the molecular formula C17H26BrClN2O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is [1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120780742
Molecular FormulaC17H26BrClN2O2
Molecular Weight405.76 g/mol
Exact Mass404.09
IUPAC Name[1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESC=CCOc1c(Br)cc(CN2CCC(C)(CN)C2)cc1OC.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-4-7-22-16-14(18)8-13(9-15(16)21-3)10-20-6-5-17(2,11-19)12-20;/h4,8-9H,1,5-7,10-12,19H2,2-3H3;1H
InChIKeyXQDWMSIOIBIEQC-UHFFFAOYSA-N
XLogP3.62
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2-methoxy-6-prop-2-enylphenol
CID 120780624
[1-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781185
[1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780613
[3-methyl-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120780660
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781571
[1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120847005
5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol
CID 120780657
[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120772351
[1-[(4-bromo-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780404
[1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780515
[1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120773457
[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780984

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120780742) is [1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is C=CCOc1c(Br)cc(CN2CCC(C)(CN)C2)cc1OC.Cl.
What is the InChIKey of [1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is XQDWMSIOIBIEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2.ClH/c1-4-7-22-16-14(18)8-13(9-15(16)21-3)10-20-6-5-17(2,11-19)12-20;/h4,8-9H,1,5-7,10-12,19H2,2-3H3;1H.
What are the key properties of [1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 405.76 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120780742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).