2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide

C12H21N3O — CID 60855261

IUPAC2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)NCC1CCN(C)C1
InChIInChI=1S/C12H21N3O/c1-4-6-13-12(16)10(2)14-8-11-5-7-15(3)9-11/h1,10-11,14H,5-9H2,2-3H3,(H,13,16)
InChIKeyVTOQXJQVFRWIBS-UHFFFAOYSA-N
MW223.32 g/mol
LogP-0.33
Rot. Bonds5

About 2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide

2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide (PubChem CID 60855261) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide
PubChem CID60855261
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)NCC1CCN(C)C1
InChIInChI=1S/C12H21N3O/c1-4-6-13-12(16)10(2)14-8-11-5-7-15(3)9-11/h1,10-11,14H,5-9H2,2-3H3,(H,13,16)
InChIKeyVTOQXJQVFRWIBS-UHFFFAOYSA-N
XLogP-0.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide (CID 60855261) is 2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)NCC1CCN(C)C1.
What is the InChIKey of 2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide?
The InChIKey is VTOQXJQVFRWIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-6-13-12(16)10(2)14-8-11-5-7-15(3)9-11/h1,10-11,14H,5-9H2,2-3H3,(H,13,16).
What are the key properties of 2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide?
2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide has a molecular weight of 223.32 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 60855261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).