4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol

C16H23BrN2O3 — CID 120963107

IUPAC4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESC=CCOc1c(Br)cc(CNCC2CNCC2O)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-3-4-22-16-13(17)5-11(6-15(16)21-2)7-18-8-12-9-19-10-14(12)20/h3,5-6,12,14,18-20H,1,4,7-10H2,2H3
InChIKeyXOLPTQYWZGBXSF-UHFFFAOYSA-N
MW371.28 g/mol
LogP1.69
Rot. Bonds8

About 4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol

4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol (PubChem CID 120963107) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
PubChem CID120963107
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESC=CCOc1c(Br)cc(CNCC2CNCC2O)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-3-4-22-16-13(17)5-11(6-15(16)21-2)7-18-8-12-9-19-10-14(12)20/h3,5-6,12,14,18-20H,1,4,7-10H2,2H3
InChIKeyXOLPTQYWZGBXSF-UHFFFAOYSA-N
XLogP1.69
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962135
4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963112
4-[[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962845
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
2-[2-chloro-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]-6-methoxyphenoxy]acetamide
CID 120962121
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291143
N-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 60888312
4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962889
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine
CID 4715795
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
CID 8623169

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol (CID 120963107) is 4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol is C=CCOc1c(Br)cc(CNCC2CNCC2O)cc1OC.
What is the InChIKey of 4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is XOLPTQYWZGBXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-3-4-22-16-13(17)5-11(6-15(16)21-2)7-18-8-12-9-19-10-14(12)20/h3,5-6,12,14,18-20H,1,4,7-10H2,2H3.
What are the key properties of 4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 371.28 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 120963107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).