4-(4-amino-3-bromophenyl)but-3-ynamide

C10H9BrN2O — CID 170474119

IUPAC4-(4-amino-3-bromophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(N)c(Br)c1
InChIInChI=1S/C10H9BrN2O/c11-8-6-7(4-5-9(8)12)2-1-3-10(13)14/h4-6H,3,12H2,(H2,13,14)
InChIKeyXVMVCLPWOPWEFO-UHFFFAOYSA-N
MW253.10 g/mol
LogP1.26
Rot. Bonds1

About 4-(4-amino-3-bromophenyl)but-3-ynamide

4-(4-amino-3-bromophenyl)but-3-ynamide (PubChem CID 170474119) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 4-(4-amino-3-bromophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(4-amino-3-bromophenyl)but-3-ynamide
PubChem CID170474119
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name4-(4-amino-3-bromophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(N)c(Br)c1
InChIInChI=1S/C10H9BrN2O/c11-8-6-7(4-5-9(8)12)2-1-3-10(13)14/h4-6H,3,12H2,(H2,13,14)
InChIKeyXVMVCLPWOPWEFO-UHFFFAOYSA-N
XLogP1.26
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-4-methylphenyl)but-3-ynamide
CID 170474096
4-(4-amino-3-ethylphenyl)but-3-ynamide
CID 170473064
4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide
CID 170473673
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-[4-(4-aminophenoxy)phenyl]but-3-ynamide
CID 170474044
4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide
CID 170473248
2-[5-(4-amino-4-oxobut-1-ynyl)-2-methoxyphenyl]acetic acid
CID 170473910
4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide
CID 170473321
4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide
CID 170473217
4-(9H-carbazol-3-yl)but-3-ynamide
CID 170474017
4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide
CID 170473438

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-bromophenyl)but-3-ynamide?
The IUPAC name of 4-(4-amino-3-bromophenyl)but-3-ynamide (CID 170474119) is 4-(4-amino-3-bromophenyl)but-3-ynamide.
What is the SMILES notation for 4-(4-amino-3-bromophenyl)but-3-ynamide?
The canonical SMILES for 4-(4-amino-3-bromophenyl)but-3-ynamide is NC(=O)CC#Cc1ccc(N)c(Br)c1.
What is the InChIKey of 4-(4-amino-3-bromophenyl)but-3-ynamide?
The InChIKey is XVMVCLPWOPWEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c11-8-6-7(4-5-9(8)12)2-1-3-10(13)14/h4-6H,3,12H2,(H2,13,14).
What are the key properties of 4-(4-amino-3-bromophenyl)but-3-ynamide?
4-(4-amino-3-bromophenyl)but-3-ynamide has a molecular weight of 253.10 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-bromophenyl)but-3-ynamide is sourced from PubChem (CID 170474119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).