1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C11H23N3O — CID 66052042

IUPAC1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILES[H]/N=C(\CCC)N1CC(O)CC1CN(C)C
InChIInChI=1S/C11H23N3O/c1-4-5-11(12)14-8-10(15)6-9(14)7-13(2)3/h9-10,12,15H,4-8H2,1-3H3/b12-11+
InChIKeyKDHQQBIPQVKRBM-VAWYXSNFSA-N
MW213.32 g/mol
LogP0.76
Rot. Bonds4

About 1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66052042) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66052042
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILES[H]/N=C(\CCC)N1CC(O)CC1CN(C)C
InChIInChI=1S/C11H23N3O/c1-4-5-11(12)14-8-10(15)6-9(14)7-13(2)3/h9-10,12,15H,4-8H2,1-3H3/b12-11+
InChIKeyKDHQQBIPQVKRBM-VAWYXSNFSA-N
XLogP0.76
TPSA50.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66052042) is 1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is [H]/N=C(\CCC)N1CC(O)CC1CN(C)C.
What is the InChIKey of 1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is KDHQQBIPQVKRBM-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H23N3O/c1-4-5-11(12)14-8-10(15)6-9(14)7-13(2)3/h9-10,12,15H,4-8H2,1-3H3/b12-11+.
What are the key properties of 1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 213.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanimidoyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66052042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).