4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol

C14H22N2O2 — CID 43195840

IUPAC4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol
SMILESCCN1CCCC1CNCc1ccc(O)cc1O
InChIInChI=1S/C14H22N2O2/c1-2-16-7-3-4-12(16)10-15-9-11-5-6-13(17)8-14(11)18/h5-6,8,12,15,17-18H,2-4,7,9-10H2,1H3
InChIKeyDYUMXMTZINYELB-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.67
Rot. Bonds5

About 4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol

4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol (PubChem CID 43195840) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol
PubChem CID43195840
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol
SMILESCCN1CCCC1CNCc1ccc(O)cc1O
InChIInChI=1S/C14H22N2O2/c1-2-16-7-3-4-12(16)10-15-9-11-5-6-13(17)8-14(11)18/h5-6,8,12,15,17-18H,2-4,7,9-10H2,1H3
InChIKeyDYUMXMTZINYELB-UHFFFAOYSA-N
XLogP1.67
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.67
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

1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(2-methylphenyl)methyl]methanamine
CID 51627850
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 115761462
6-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]pyridin-3-ol
CID 79776024
N-[(4-chloro-2-methylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 113461461
2-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzoic acid;dihydrochloride
CID 17215973
N-[(2,5-dimethylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 60657747
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 43199275
1-(1-ethylpyrrolidin-2-yl)-N-(quinolin-4-ylmethyl)methanamine
CID 63850213
N-[(2,4-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 2989893
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 51627868
5-methoxy-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenol
CID 113229747

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol (CID 43195840) is 4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol is CCN1CCCC1CNCc1ccc(O)cc1O.
What is the InChIKey of 4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol?
The InChIKey is DYUMXMTZINYELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-16-7-3-4-12(16)10-15-9-11-5-6-13(17)8-14(11)18/h5-6,8,12,15,17-18H,2-4,7,9-10H2,1H3.
What are the key properties of 4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol?
4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol has a molecular weight of 250.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 43195840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).