2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol

C14H22N2O2 — CID 107711411

IUPAC2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol
SMILESCNCC1CCN(C(C)c2c(O)cccc2O)C1
InChIInChI=1S/C14H22N2O2/c1-10(14-12(17)4-3-5-13(14)18)16-7-6-11(9-16)8-15-2/h3-5,10-11,15,17-18H,6-9H2,1-2H3
InChIKeyGFSMRAGAORWMSD-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.70
Rot. Bonds4

About 2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol

2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol (PubChem CID 107711411) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol
PubChem CID107711411
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol
SMILESCNCC1CCN(C(C)c2c(O)cccc2O)C1
InChIInChI=1S/C14H22N2O2/c1-10(14-12(17)4-3-5-13(14)18)16-7-6-11(9-16)8-15-2/h3-5,10-11,15,17-18H,6-9H2,1-2H3
InChIKeyGFSMRAGAORWMSD-UHFFFAOYSA-N
XLogP1.70
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.70
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

2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,4-diol
CID 63263654
3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid
CID 107711629
N-methyl-1-[1-[1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119922236
1-[1-[1-(furan-2-yl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62512099
1-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119914638
2-methoxy-4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]phenol
CID 63263171
1-(1-benzhydrylpyrrolidin-3-yl)-N-methylmethanamine;ethane
CID 91616896
4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 55170195
N-methyl-1-[1-(1-phenylethyl)piperidin-3-yl]methanamine;hydrochloride
CID 119914413
N-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]acetamide
CID 107712044
N-methyl-1-[1-[1-(4-propan-2-ylphenyl)ethyl]piperidin-3-yl]methanamine
CID 61204878
N-methyl-1-[1-[1-(2-nitrophenyl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119922075

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol (CID 107711411) is 2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol is CNCC1CCN(C(C)c2c(O)cccc2O)C1.
What is the InChIKey of 2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol?
The InChIKey is GFSMRAGAORWMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10(14-12(17)4-3-5-13(14)18)16-7-6-11(9-16)8-15-2/h3-5,10-11,15,17-18H,6-9H2,1-2H3.
What are the key properties of 2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol?
2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol has a molecular weight of 250.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).