5-amino-2-bromo-N-hex-5-ynylbenzamide

C13H15BrN2O — CID 114158305

IUPAC5-amino-2-bromo-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H15BrN2O/c1-2-3-4-5-8-16-13(17)11-9-10(15)6-7-12(11)14/h1,6-7,9H,3-5,8,15H2,(H,16,17)
InChIKeyBFQNTZMYQSUSQU-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.56
Rot. Bonds5

About 5-amino-2-bromo-N-hex-5-ynylbenzamide

5-amino-2-bromo-N-hex-5-ynylbenzamide (PubChem CID 114158305) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 5-amino-2-bromo-N-hex-5-ynylbenzamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-hex-5-ynylbenzamide
PubChem CID114158305
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name5-amino-2-bromo-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H15BrN2O/c1-2-3-4-5-8-16-13(17)11-9-10(15)6-7-12(11)14/h1,6-7,9H,3-5,8,15H2,(H,16,17)
InChIKeyBFQNTZMYQSUSQU-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-amino-2-chloro-N-hex-5-ynylbenzamide
CID 106208110
2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097
3-amino-4-bromo-N-hex-5-ynylbenzamide
CID 106208187
4-amino-N-hex-5-ynyl-2-methoxybenzamide
CID 106208174
1-(5-amino-2-bromophenyl)hex-5-yn-1-one
CID 116602831
3-amino-2-bromo-N-pent-4-ynylbenzamide
CID 106219842
5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide
CID 114158330
2-bromo-N-but-3-ynyl-5-iodobenzamide
CID 103989976
4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide
CID 106212646
5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62634342
2-(4-aminophenyl)-N-hex-5-ynylacetamide
CID 106208123
2,5-dibromo-N-hex-5-ynylthiophene-3-carboxamide
CID 103757999

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-hex-5-ynylbenzamide?
The IUPAC name of 5-amino-2-bromo-N-hex-5-ynylbenzamide (CID 114158305) is 5-amino-2-bromo-N-hex-5-ynylbenzamide.
What is the SMILES notation for 5-amino-2-bromo-N-hex-5-ynylbenzamide?
The canonical SMILES for 5-amino-2-bromo-N-hex-5-ynylbenzamide is C#CCCCCNC(=O)c1cc(N)ccc1Br.
What is the InChIKey of 5-amino-2-bromo-N-hex-5-ynylbenzamide?
The InChIKey is BFQNTZMYQSUSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-2-3-4-5-8-16-13(17)11-9-10(15)6-7-12(11)14/h1,6-7,9H,3-5,8,15H2,(H,16,17).
What are the key properties of 5-amino-2-bromo-N-hex-5-ynylbenzamide?
5-amino-2-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 5-amino-2-bromo-N-hex-5-ynylbenzamide is sourced from PubChem (CID 114158305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).