4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol

C12H18N2O2 — CID 62069266

IUPAC4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol
SMILESNCC1CCN(Cc2ccc(O)cc2O)C1
InChIInChI=1S/C12H18N2O2/c13-6-9-3-4-14(7-9)8-10-1-2-11(15)5-12(10)16/h1-2,5,9,15-16H,3-4,6-8,13H2
InChIKeyDOBMWCMHLLASAV-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.88
Rot. Bonds3

About 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol

4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol (PubChem CID 62069266) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol
PubChem CID62069266
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol
SMILESNCC1CCN(Cc2ccc(O)cc2O)C1
InChIInChI=1S/C12H18N2O2/c13-6-9-3-4-14(7-9)8-10-1-2-11(15)5-12(10)16/h1-2,5,9,15-16H,3-4,6-8,13H2
InChIKeyDOBMWCMHLLASAV-UHFFFAOYSA-N
XLogP0.88
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol
CID 62069032
4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol
CID 123562448
3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 62069269
[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 42257335
[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62134988
[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride
CID 90647197
4-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]benzene-1,3-diol
CID 123856726
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
2-[(3-aminopyrrolidin-1-yl)methyl]-5-methoxyphenol
CID 62067190
[1-[(2-chloroquinolin-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 62062000
5-methoxy-2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 112548941
2-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115884823

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol (CID 62069266) is 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol is NCC1CCN(Cc2ccc(O)cc2O)C1.
What is the InChIKey of 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol?
The InChIKey is DOBMWCMHLLASAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c13-6-9-3-4-14(7-9)8-10-1-2-11(15)5-12(10)16/h1-2,5,9,15-16H,3-4,6-8,13H2.
What are the key properties of 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol?
4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol has a molecular weight of 222.29 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol is sourced from PubChem (CID 62069266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).