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

C11H16N2O2 — CID 62069032

IUPAC4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol
SMILESNC1CCN(Cc2ccc(O)cc2O)C1
InChIInChI=1S/C11H16N2O2/c12-9-3-4-13(7-9)6-8-1-2-10(14)5-11(8)15/h1-2,5,9,14-15H,3-4,6-7,12H2
InChIKeySEHHARYEUFDYQX-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.63
Rot. Bonds2

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

4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol (PubChem CID 62069032) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol
PubChem CID62069032
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol
SMILESNC1CCN(Cc2ccc(O)cc2O)C1
InChIInChI=1S/C11H16N2O2/c12-9-3-4-13(7-9)6-8-1-2-10(14)5-11(8)15/h1-2,5,9,14-15H,3-4,6-7,12H2
InChIKeySEHHARYEUFDYQX-UHFFFAOYSA-N
XLogP0.63
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.63
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-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol
CID 62069266
2-[(3-aminopyrrolidin-1-yl)methyl]-5-methoxyphenol
CID 62067190
3-[(3-aminopyrrolidin-1-yl)methyl]phenol
CID 22966382
(3R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-amine
CID 24904864
4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol
CID 123562448
2-[[(3R)-3-aminopiperidin-1-yl]methyl]phenol
CID 24904442
(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-amine
CID 24904821
(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119933654
(3S)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
CID 10680771
(3S)-1-[(2-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53256252
1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917385
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]pyrrolidin-3-amine
CID 24904987

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol (CID 62069032) is 4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol is NC1CCN(Cc2ccc(O)cc2O)C1.
What is the InChIKey of 4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol?
The InChIKey is SEHHARYEUFDYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-9-3-4-13(7-9)6-8-1-2-10(14)5-11(8)15/h1-2,5,9,14-15H,3-4,6-7,12H2.
What are the key properties of 4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol?
4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol has a molecular weight of 208.26 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol is sourced from PubChem (CID 62069032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).