3-amino-4-bromo-N-hex-5-ynylbenzamide

C13H15BrN2O — CID 106208187

IUPAC3-amino-4-bromo-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H15BrN2O/c1-2-3-4-5-8-16-13(17)10-6-7-11(14)12(15)9-10/h1,6-7,9H,3-5,8,15H2,(H,16,17)
InChIKeyUWSROKYUHLDBNV-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.56
Rot. Bonds5

About 3-amino-4-bromo-N-hex-5-ynylbenzamide

3-amino-4-bromo-N-hex-5-ynylbenzamide (PubChem CID 106208187) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-amino-4-bromo-N-hex-5-ynylbenzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-hex-5-ynylbenzamide
PubChem CID106208187
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-amino-4-bromo-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H15BrN2O/c1-2-3-4-5-8-16-13(17)10-6-7-11(14)12(15)9-10/h1,6-7,9H,3-5,8,15H2,(H,16,17)
InChIKeyUWSROKYUHLDBNV-UHFFFAOYSA-N
XLogP2.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-methyl-N-pent-4-ynylbenzamide
CID 103855215
5-amino-2-bromo-N-hex-5-ynylbenzamide
CID 114158305
3-amino-4-bromo-N-(7-methyloctyl)benzamide
CID 107813039
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
3-amino-4,5-dichloro-N-hex-5-ynylbenzamide
CID 106208113
3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide
CID 114247757
3-fluoro-N-hex-5-ynyl-4-methylbenzamide
CID 103757933
5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide
CID 114158330
N-hex-5-ynyl-3,4-dimethoxybenzamide
CID 113256083
3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908
N-hex-5-ynyl-3-methoxy-4-methylbenzamide
CID 103757934
N-hex-5-ynyl-4-(trifluoromethyl)benzamide
CID 103758068

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-hex-5-ynylbenzamide?
The IUPAC name of 3-amino-4-bromo-N-hex-5-ynylbenzamide (CID 106208187) is 3-amino-4-bromo-N-hex-5-ynylbenzamide.
What is the SMILES notation for 3-amino-4-bromo-N-hex-5-ynylbenzamide?
The canonical SMILES for 3-amino-4-bromo-N-hex-5-ynylbenzamide is C#CCCCCNC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-hex-5-ynylbenzamide?
The InChIKey is UWSROKYUHLDBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-2-3-4-5-8-16-13(17)10-6-7-11(14)12(15)9-10/h1,6-7,9H,3-5,8,15H2,(H,16,17).
What are the key properties of 3-amino-4-bromo-N-hex-5-ynylbenzamide?
3-amino-4-bromo-N-hex-5-ynylbenzamide has a molecular weight of 295.18 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-hex-5-ynylbenzamide is sourced from PubChem (CID 106208187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).