1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol

C13H20N2O3 — CID 106785777

IUPAC1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol
SMILESCOc1cc(CN2CC(O)C(O)C2)ccc1CN
InChIInChI=1S/C13H20N2O3/c1-18-13-4-9(2-3-10(13)5-14)6-15-7-11(16)12(17)8-15/h2-4,11-12,16-17H,5-8,14H2,1H3
InChIKeyRRSXIUYRJVTTDL-UHFFFAOYSA-N
MW252.31 g/mol
LogP-0.31
Rot. Bonds4

About 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol

1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol (PubChem CID 106785777) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol
PubChem CID106785777
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol
SMILESCOc1cc(CN2CC(O)C(O)C2)ccc1CN
InChIInChI=1S/C13H20N2O3/c1-18-13-4-9(2-3-10(13)5-14)6-15-7-11(16)12(17)8-15/h2-4,11-12,16-17H,5-8,14H2,1H3
InChIKeyRRSXIUYRJVTTDL-UHFFFAOYSA-N
XLogP-0.31
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3,5-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 84754831
[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]methanamine
CID 106785461
[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine
CID 84754851
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4-methylpiperidin-4-ol
CID 106785659
[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methanamine
CID 106785322
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N,N-dimethylpiperidin-4-amine
CID 106785254
1-[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-4-yl]ethanol
CID 106835613
[2-methoxy-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 106785252
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-3-methylpiperidin-3-ol
CID 106785727
[4-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785590
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 106785491

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol (CID 106785777) is 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol is COc1cc(CN2CC(O)C(O)C2)ccc1CN.
What is the InChIKey of 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol?
The InChIKey is RRSXIUYRJVTTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-18-13-4-9(2-3-10(13)5-14)6-15-7-11(16)12(17)8-15/h2-4,11-12,16-17H,5-8,14H2,1H3.
What are the key properties of 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol?
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol has a molecular weight of 252.31 g/mol, XLogP of -0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106785777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).