4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol

C14H21IN2O3 — CID 120962135

IUPAC4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESCOc1cc(CNCC2CNCC2O)cc(I)c1OC
InChIInChI=1S/C14H21IN2O3/c1-19-13-4-9(3-11(15)14(13)20-2)5-16-6-10-7-17-8-12(10)18/h3-4,10,12,16-18H,5-8H2,1-2H3
InChIKeyKVOXQZNVBMJOPD-UHFFFAOYSA-N
MW392.24 g/mol
LogP0.98
Rot. Bonds6

About 4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol

4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol (PubChem CID 120962135) has the molecular formula C14H21IN2O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is 4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
PubChem CID120962135
Molecular FormulaC14H21IN2O3
Molecular Weight392.24 g/mol
Exact Mass392.06
IUPAC Name4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESCOc1cc(CNCC2CNCC2O)cc(I)c1OC
InChIInChI=1S/C14H21IN2O3/c1-19-13-4-9(3-11(15)14(13)20-2)5-16-6-10-7-17-8-12(10)18/h3-4,10,12,16-18H,5-8H2,1-2H3
InChIKeyKVOXQZNVBMJOPD-UHFFFAOYSA-N
XLogP0.98
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963112
4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120963107
2-[2-chloro-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]-6-methoxyphenoxy]acetamide
CID 120962121
4-[[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962845
4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962016
4-[[(4-methoxy-3-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962110
1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 119134636
4-[[(6-methoxynaphthalen-2-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962307
4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962721
4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962889
4-[[(4-chloro-3-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962643
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963056

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol (CID 120962135) is 4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol is COc1cc(CNCC2CNCC2O)cc(I)c1OC.
What is the InChIKey of 4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is KVOXQZNVBMJOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O3/c1-19-13-4-9(3-11(15)14(13)20-2)5-16-6-10-7-17-8-12(10)18/h3-4,10,12,16-18H,5-8H2,1-2H3.
What are the key properties of 4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 392.24 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 120962135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).