3,3-dimethyl-N-pent-1-yn-3-ylbutanamide

C11H19NO — CID 103578952

IUPAC3,3-dimethyl-N-pent-1-yn-3-ylbutanamide
SMILESC#CC(CC)NC(=O)CC(C)(C)C
InChIInChI=1S/C11H19NO/c1-6-9(7-2)12-10(13)8-11(3,4)5/h1,9H,7-8H2,2-5H3,(H,12,13)
InChIKeyDKAAAWXRXMWDBV-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.95
Rot. Bonds3

About 3,3-dimethyl-N-pent-1-yn-3-ylbutanamide

3,3-dimethyl-N-pent-1-yn-3-ylbutanamide (PubChem CID 103578952) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3,3-dimethyl-N-pent-1-yn-3-ylbutanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-pent-1-yn-3-ylbutanamide
PubChem CID103578952
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3,3-dimethyl-N-pent-1-yn-3-ylbutanamide
SMILESC#CC(CC)NC(=O)CC(C)(C)C
InChIInChI=1S/C11H19NO/c1-6-9(7-2)12-10(13)8-11(3,4)5/h1,9H,7-8H2,2-5H3,(H,12,13)
InChIKeyDKAAAWXRXMWDBV-UHFFFAOYSA-N
XLogP1.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-5-oxo-5-(pent-1-yn-3-ylamino)pentanoic acid
CID 106223896
2-(methylamino)-N-pent-1-yn-3-ylacetamide
CID 106230235
3-amino-N-pent-1-yn-3-ylbutanamide
CID 106230437
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
3-ethoxy-N-pent-1-yn-3-ylpropanamide
CID 103579230
2-amino-N-[2-oxo-2-(pent-1-yn-3-ylamino)ethyl]acetamide
CID 106230441
3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide
CID 106227765
2-(4-hydroxyphenyl)-N-pent-1-yn-3-ylacetamide
CID 103579156
6-amino-4-methyl-N-pent-1-yn-3-ylhexanamide
CID 106230416
4-methoxy-3-methyl-N-pent-1-yn-3-ylbutanamide
CID 103578918
2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232185
2-[1-(methylamino)cyclohexyl]-N-pent-1-yn-3-ylacetamide
CID 106230414

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-pent-1-yn-3-ylbutanamide?
The IUPAC name of 3,3-dimethyl-N-pent-1-yn-3-ylbutanamide (CID 103578952) is 3,3-dimethyl-N-pent-1-yn-3-ylbutanamide.
What is the SMILES notation for 3,3-dimethyl-N-pent-1-yn-3-ylbutanamide?
The canonical SMILES for 3,3-dimethyl-N-pent-1-yn-3-ylbutanamide is C#CC(CC)NC(=O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-pent-1-yn-3-ylbutanamide?
The InChIKey is DKAAAWXRXMWDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-6-9(7-2)12-10(13)8-11(3,4)5/h1,9H,7-8H2,2-5H3,(H,12,13).
What are the key properties of 3,3-dimethyl-N-pent-1-yn-3-ylbutanamide?
3,3-dimethyl-N-pent-1-yn-3-ylbutanamide has a molecular weight of 181.28 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-pent-1-yn-3-ylbutanamide is sourced from PubChem (CID 103578952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).