3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide

C10H15BrN2O — CID 131113545

IUPAC3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide
SMILESCCCN1CCC(NC(=O)C#CBr)C1
InChIInChI=1S/C10H15BrN2O/c1-2-6-13-7-4-9(8-13)12-10(14)3-5-11/h9H,2,4,6-8H2,1H3,(H,12,14)
InChIKeyDJKSSEXJZYQPDE-UHFFFAOYSA-N
MW259.15 g/mol
LogP0.94
Rot. Bonds3

About 3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide

3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide (PubChem CID 131113545) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide
PubChem CID131113545
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide
SMILESCCCN1CCC(NC(=O)C#CBr)C1
InChIInChI=1S/C10H15BrN2O/c1-2-6-13-7-4-9(8-13)12-10(14)3-5-11/h9H,2,4,6-8H2,1H3,(H,12,14)
InChIKeyDJKSSEXJZYQPDE-UHFFFAOYSA-N
XLogP0.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]but-2-ynamide
CID 146083594
tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746
[(3S)-1-propylpiperidin-3-yl]carbamic acid
CID 118936390
N-[1-(2-aminoethyl)pyrrolidin-3-yl]acetamide
CID 23450282
N-[(3S)-1-[2-[(3S)-3-(propanoylamino)piperidin-1-yl]ethyl]piperidin-3-yl]propanamide
CID 96549596
2-(4-aminopiperidin-1-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 79328634
N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 61251540
2-(1H-benzimidazol-2-yl)-N-[(3R)-1-propylpyrrolidin-3-yl]acetamide
CID 126452336
1-[2-oxo-2-[(1-propylpiperidin-4-yl)amino]ethyl]cyclopentane-1-carboxylic acid
CID 60940397
4-methyl-1-[(1-propylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63721477
methyl N-(1-ethylpyrrolidin-3-yl)carbamate
CID 67579436
N-(1-methylpyrrolidin-3-yl)butanamide
CID 18723360

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide?
The IUPAC name of 3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide (CID 131113545) is 3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide?
The canonical SMILES for 3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide is CCCN1CCC(NC(=O)C#CBr)C1.
What is the InChIKey of 3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide?
The InChIKey is DJKSSEXJZYQPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-2-6-13-7-4-9(8-13)12-10(14)3-5-11/h9H,2,4,6-8H2,1H3,(H,12,14).
What are the key properties of 3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide?
3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide has a molecular weight of 259.15 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-propylpyrrolidin-3-yl)prop-2-ynamide is sourced from PubChem (CID 131113545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).