5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol

C16H26N2O2 — CID 115996022

IUPAC5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol
SMILESCCC(O)c1ccccc1N1CC(O)CC1CN(C)C
InChIInChI=1S/C16H26N2O2/c1-4-16(20)14-7-5-6-8-15(14)18-11-13(19)9-12(18)10-17(2)3/h5-8,12-13,16,19-20H,4,9-11H2,1-3H3
InChIKeyYQTLSJSJXOOHEF-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.63
Rot. Bonds5

About 5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol

5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol (PubChem CID 115996022) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol
PubChem CID115996022
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol
SMILESCCC(O)c1ccccc1N1CC(O)CC1CN(C)C
InChIInChI=1S/C16H26N2O2/c1-4-16(20)14-7-5-6-8-15(14)18-11-13(19)9-12(18)10-17(2)3/h5-8,12-13,16,19-20H,4,9-11H2,1-3H3
InChIKeyYQTLSJSJXOOHEF-UHFFFAOYSA-N
XLogP1.63
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of 5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol (CID 115996022) is 5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol is CCC(O)c1ccccc1N1CC(O)CC1CN(C)C.
What is the InChIKey of 5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol?
The InChIKey is YQTLSJSJXOOHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-16(20)14-7-5-6-8-15(14)18-11-13(19)9-12(18)10-17(2)3/h5-8,12-13,16,19-20H,4,9-11H2,1-3H3.
What are the key properties of 5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol?
5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol has a molecular weight of 278.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 115996022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).