2-bromo-2-methyl-N-pent-4-ynylpropanamide

C9H14BrNO — CID 106220855

IUPAC2-bromo-2-methyl-N-pent-4-ynylpropanamide
SMILESC#CCCCNC(=O)C(C)(C)Br
InChIInChI=1S/C9H14BrNO/c1-4-5-6-7-11-8(12)9(2,3)10/h1H,5-7H2,2-3H3,(H,11,12)
InChIKeySTPOVYKOHSFYPV-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.69
Rot. Bonds4

About 2-bromo-2-methyl-N-pent-4-ynylpropanamide

2-bromo-2-methyl-N-pent-4-ynylpropanamide (PubChem CID 106220855) has the molecular formula C9H14BrNO and a molecular weight of 232.12 g/mol. Its IUPAC name is 2-bromo-2-methyl-N-pent-4-ynylpropanamide.

Molecular Properties

Compound Name2-bromo-2-methyl-N-pent-4-ynylpropanamide
PubChem CID106220855
Molecular FormulaC9H14BrNO
Molecular Weight232.12 g/mol
Exact Mass231.03
IUPAC Name2-bromo-2-methyl-N-pent-4-ynylpropanamide
SMILESC#CCCCNC(=O)C(C)(C)Br
InChIInChI=1S/C9H14BrNO/c1-4-5-6-7-11-8(12)9(2,3)10/h1H,5-7H2,2-3H3,(H,11,12)
InChIKeySTPOVYKOHSFYPV-UHFFFAOYSA-N
XLogP1.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-but-3-ynyl-2-methylpropanamide
CID 114328738
2-bromo-2-methyl-N-prop-2-ynylpropanamide
CID 101481850
1-tert-butyl-3-pent-4-ynylurea
CID 103753240
2-bromo-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 114327405
2-bromo-N-(2-hydroxyethyl)-2-methylpropanamide
CID 51711451
2-bromo-N-[4-(dimethylamino)butyl]-2-methylpropanamide
CID 114328555
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
2-[(2-bromo-2-methylpropanoyl)amino]ethylazanium
CID 102380329
1-butyl-3-pent-4-ynylurea
CID 103708294
N-hex-5-ynyl-3,3-dimethylbutanamide
CID 103758094
2-bromo-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 114328411
(2R)-2-amino-N-hex-5-ynyl-3,3-dimethylbutanamide
CID 106213078

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-N-pent-4-ynylpropanamide?
The IUPAC name of 2-bromo-2-methyl-N-pent-4-ynylpropanamide (CID 106220855) is 2-bromo-2-methyl-N-pent-4-ynylpropanamide.
What is the SMILES notation for 2-bromo-2-methyl-N-pent-4-ynylpropanamide?
The canonical SMILES for 2-bromo-2-methyl-N-pent-4-ynylpropanamide is C#CCCCNC(=O)C(C)(C)Br.
What is the InChIKey of 2-bromo-2-methyl-N-pent-4-ynylpropanamide?
The InChIKey is STPOVYKOHSFYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO/c1-4-5-6-7-11-8(12)9(2,3)10/h1H,5-7H2,2-3H3,(H,11,12).
What are the key properties of 2-bromo-2-methyl-N-pent-4-ynylpropanamide?
2-bromo-2-methyl-N-pent-4-ynylpropanamide has a molecular weight of 232.12 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-N-pent-4-ynylpropanamide is sourced from PubChem (CID 106220855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).