5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol

C13H20N2O2 — CID 66056361

IUPAC5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(N(C)CC2CC(O)CN2)cc1
InChIInChI=1S/C13H20N2O2/c1-15(9-10-7-12(16)8-14-10)11-3-5-13(17-2)6-4-11/h3-6,10,12,14,16H,7-9H2,1-2H3
InChIKeyOBEMRIZQDSZLPD-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.85
Rot. Bonds4

About 5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol

5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol (PubChem CID 66056361) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol
PubChem CID66056361
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(N(C)CC2CC(O)CN2)cc1
InChIInChI=1S/C13H20N2O2/c1-15(9-10-7-12(16)8-14-10)11-3-5-13(17-2)6-4-11/h3-6,10,12,14,16H,7-9H2,1-2H3
InChIKeyOBEMRIZQDSZLPD-UHFFFAOYSA-N
XLogP0.85
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol?
The IUPAC name of 5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol (CID 66056361) is 5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol is COc1ccc(N(C)CC2CC(O)CN2)cc1.
What is the InChIKey of 5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol?
The InChIKey is OBEMRIZQDSZLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-15(9-10-7-12(16)8-14-10)11-3-5-13(17-2)6-4-11/h3-6,10,12,14,16H,7-9H2,1-2H3.
What are the key properties of 5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol?
5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol has a molecular weight of 236.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66056361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).