4-(4-amino-2,5-dichlorophenyl)but-3-ynamide

C10H8Cl2N2O — CID 170473099

IUPAC4-(4-amino-2,5-dichlorophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc(Cl)c(N)cc1Cl
InChIInChI=1S/C10H8Cl2N2O/c11-7-5-9(13)8(12)4-6(7)2-1-3-10(14)15/h4-5H,3,13H2,(H2,14,15)
InChIKeyJXYXSKYRMXCNSU-UHFFFAOYSA-N
MW243.09 g/mol
LogP1.80
Rot. Bonds1

About 4-(4-amino-2,5-dichlorophenyl)but-3-ynamide

4-(4-amino-2,5-dichlorophenyl)but-3-ynamide (PubChem CID 170473099) has the molecular formula C10H8Cl2N2O and a molecular weight of 243.09 g/mol. Its IUPAC name is 4-(4-amino-2,5-dichlorophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(4-amino-2,5-dichlorophenyl)but-3-ynamide
PubChem CID170473099
Molecular FormulaC10H8Cl2N2O
Molecular Weight243.09 g/mol
Exact Mass242.00
IUPAC Name4-(4-amino-2,5-dichlorophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc(Cl)c(N)cc1Cl
InChIInChI=1S/C10H8Cl2N2O/c11-7-5-9(13)8(12)4-6(7)2-1-3-10(14)15/h4-5H,3,13H2,(H2,14,15)
InChIKeyJXYXSKYRMXCNSU-UHFFFAOYSA-N
XLogP1.80
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 51.80
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-(2,4-dichlorophenyl)but-3-ynamide
CID 170472586
4-(2,3,5-trichlorophenyl)but-3-ynamide
CID 170472839
4-(4,5-diamino-2-methylphenyl)but-3-ynamide
CID 170472996
4-(3-amino-5-chloro-2-pyridinyl)but-3-ynamide
CID 170472669
4-(3-amino-2-methylphenyl)but-3-ynamide
CID 170472767
4-(5-bromo-2-methylphenyl)but-3-ynamide
CID 170474091
4-(2-chloro-3-pyridinyl)but-3-ynamide
CID 170472500
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
CID 170472850
3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol
CID 169485013
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate
CID 169487689

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,5-dichlorophenyl)but-3-ynamide?
The IUPAC name of 4-(4-amino-2,5-dichlorophenyl)but-3-ynamide (CID 170473099) is 4-(4-amino-2,5-dichlorophenyl)but-3-ynamide.
What is the SMILES notation for 4-(4-amino-2,5-dichlorophenyl)but-3-ynamide?
The canonical SMILES for 4-(4-amino-2,5-dichlorophenyl)but-3-ynamide is NC(=O)CC#Cc1cc(Cl)c(N)cc1Cl.
What is the InChIKey of 4-(4-amino-2,5-dichlorophenyl)but-3-ynamide?
The InChIKey is JXYXSKYRMXCNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2O/c11-7-5-9(13)8(12)4-6(7)2-1-3-10(14)15/h4-5H,3,13H2,(H2,14,15).
What are the key properties of 4-(4-amino-2,5-dichlorophenyl)but-3-ynamide?
4-(4-amino-2,5-dichlorophenyl)but-3-ynamide has a molecular weight of 243.09 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,5-dichlorophenyl)but-3-ynamide is sourced from PubChem (CID 170473099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).