3-bromo-N-(4-hydroxybutyl)prop-2-ynamide

C7H10BrNO2 — CID 131208647

IUPAC3-bromo-N-(4-hydroxybutyl)prop-2-ynamide
SMILESO=C(C#CBr)NCCCCO
InChIInChI=1S/C7H10BrNO2/c8-4-3-7(11)9-5-1-2-6-10/h10H,1-2,5-6H2,(H,9,11)
InChIKeyJUUOTXKNMVLZRI-UHFFFAOYSA-N
MW220.07 g/mol
LogP0.23
Rot. Bonds4

About 3-bromo-N-(4-hydroxybutyl)prop-2-ynamide

3-bromo-N-(4-hydroxybutyl)prop-2-ynamide (PubChem CID 131208647) has the molecular formula C7H10BrNO2 and a molecular weight of 220.07 g/mol. Its IUPAC name is 3-bromo-N-(4-hydroxybutyl)prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-(4-hydroxybutyl)prop-2-ynamide
PubChem CID131208647
Molecular FormulaC7H10BrNO2
Molecular Weight220.07 g/mol
Exact Mass218.99
IUPAC Name3-bromo-N-(4-hydroxybutyl)prop-2-ynamide
SMILESO=C(C#CBr)NCCCCO
InChIInChI=1S/C7H10BrNO2/c8-4-3-7(11)9-5-1-2-6-10/h10H,1-2,5-6H2,(H,9,11)
InChIKeyJUUOTXKNMVLZRI-UHFFFAOYSA-N
XLogP0.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-heptylprop-2-ynamide
CID 19434641
3-bromo-N-butylprop-2-ynamide
CID 19434599
3-(3-bromoprop-2-ynoylamino)propanamide
CID 130612008
CID 162306513
CID 162306513
1-bromo-N-(4-hydroxybutyl)cyclopropane-1-carboxamide
CID 69426128
12-hydroxydodecylurea
CID 57265418
3-bromo-N-(2-bromoprop-2-enyl)prop-2-ynamide
CID 130665491
methyl 2-(3-bromoprop-2-ynoylamino)acetate
CID 131177075
4-(4-hydroxybutylamino)pent-3-en-2-one
CID 71337879
N-(2-hydroxyethyl)-3-iodoprop-2-ynamide
CID 139991392
4-hydroxy-N-[4-(4-hydroxybutanoylamino)butyl]butanamide
CID 6611551
2-cyano-2-ethyl-N-(4-hydroxybutyl)butanamide
CID 106842209

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-hydroxybutyl)prop-2-ynamide?
The IUPAC name of 3-bromo-N-(4-hydroxybutyl)prop-2-ynamide (CID 131208647) is 3-bromo-N-(4-hydroxybutyl)prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-(4-hydroxybutyl)prop-2-ynamide?
The canonical SMILES for 3-bromo-N-(4-hydroxybutyl)prop-2-ynamide is O=C(C#CBr)NCCCCO.
What is the InChIKey of 3-bromo-N-(4-hydroxybutyl)prop-2-ynamide?
The InChIKey is JUUOTXKNMVLZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO2/c8-4-3-7(11)9-5-1-2-6-10/h10H,1-2,5-6H2,(H,9,11).
What are the key properties of 3-bromo-N-(4-hydroxybutyl)prop-2-ynamide?
3-bromo-N-(4-hydroxybutyl)prop-2-ynamide has a molecular weight of 220.07 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-hydroxybutyl)prop-2-ynamide is sourced from PubChem (CID 131208647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).