5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol

C17H29N3O — CID 66056828

IUPAC5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol
SMILESCCCNCc1ccc(N2CC(O)CC2CN(C)C)cc1
InChIInChI=1S/C17H29N3O/c1-4-9-18-11-14-5-7-15(8-6-14)20-13-17(21)10-16(20)12-19(2)3/h5-8,16-18,21H,4,9-13H2,1-3H3
InChIKeyDGSPYJBHFGQQHR-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.69
Rot. Bonds7

About 5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol

5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol (PubChem CID 66056828) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol
PubChem CID66056828
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol
SMILESCCCNCc1ccc(N2CC(O)CC2CN(C)C)cc1
InChIInChI=1S/C17H29N3O/c1-4-9-18-11-14-5-7-15(8-6-14)20-13-17(21)10-16(20)12-19(2)3/h5-8,16-18,21H,4,9-13H2,1-3H3
InChIKeyDGSPYJBHFGQQHR-UHFFFAOYSA-N
XLogP1.69
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of 5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol (CID 66056828) is 5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol is CCCNCc1ccc(N2CC(O)CC2CN(C)C)cc1.
What is the InChIKey of 5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is DGSPYJBHFGQQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-9-18-11-14-5-7-15(8-6-14)20-13-17(21)10-16(20)12-19(2)3/h5-8,16-18,21H,4,9-13H2,1-3H3.
What are the key properties of 5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol?
5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 291.44 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 66056828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).