4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide

C13H13BrClNO — CID 90548493

IUPAC4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
SMILESO=C(CCCBr)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C13H13BrClNO/c14-8-2-7-13(17)16-9-3-5-11-4-1-6-12(15)10-11/h1,4,6,10H,2,7-9H2,(H,16,17)
InChIKeyICAWQCVHZLIVHF-UHFFFAOYSA-N
MW314.61 g/mol
LogP2.98
Rot. Bonds4

About 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide

4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide (PubChem CID 90548493) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide.

Molecular Properties

Compound Name4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
PubChem CID90548493
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
SMILESO=C(CCCBr)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C13H13BrClNO/c14-8-2-7-13(17)16-9-3-5-11-4-1-6-12(15)10-11/h1,4,6,10H,2,7-9H2,(H,16,17)
InChIKeyICAWQCVHZLIVHF-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide
CID 90548466
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-cyclopentylacetamide
CID 90548372
2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548408
3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548409
ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
CID 90548374
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
CID 90548362
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 90548552
N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 90548339
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
CID 90552840
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea
CID 90552831

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide?
The IUPAC name of 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide (CID 90548493) is 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide.
What is the SMILES notation for 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide?
The canonical SMILES for 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide is O=C(CCCBr)NCC#Cc1cccc(Cl)c1.
What is the InChIKey of 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide?
The InChIKey is ICAWQCVHZLIVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c14-8-2-7-13(17)16-9-3-5-11-4-1-6-12(15)10-11/h1,4,6,10H,2,7-9H2,(H,16,17).
What are the key properties of 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide?
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide has a molecular weight of 314.61 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide is sourced from PubChem (CID 90548493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).