4-(4,5-diamino-2-methylphenyl)but-3-ynamide

C11H13N3O — CID 170472996

IUPAC4-(4,5-diamino-2-methylphenyl)but-3-ynamide
SMILESCc1cc(N)c(N)cc1C#CCC(N)=O
InChIInChI=1S/C11H13N3O/c1-7-5-9(12)10(13)6-8(7)3-2-4-11(14)15/h5-6H,4,12-13H2,1H3,(H2,14,15)
InChIKeyDYHKUQHVVBLWKS-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.39
Rot. Bonds1

About 4-(4,5-diamino-2-methylphenyl)but-3-ynamide

4-(4,5-diamino-2-methylphenyl)but-3-ynamide (PubChem CID 170472996) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(4,5-diamino-2-methylphenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(4,5-diamino-2-methylphenyl)but-3-ynamide
PubChem CID170472996
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name4-(4,5-diamino-2-methylphenyl)but-3-ynamide
SMILESCc1cc(N)c(N)cc1C#CCC(N)=O
InChIInChI=1S/C11H13N3O/c1-7-5-9(12)10(13)6-8(7)3-2-4-11(14)15/h5-6H,4,12-13H2,1H3,(H2,14,15)
InChIKeyDYHKUQHVVBLWKS-UHFFFAOYSA-N
XLogP0.39
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(5-bromo-2-methylphenyl)but-3-ynamide
CID 170474091
4-(3-amino-2-methylphenyl)but-3-ynamide
CID 170472767
4-(2-fluoro-5-methyl-4-pyridinyl)but-3-ynamide
CID 170474123
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498
4-(4-amino-2,5-dichlorophenyl)but-3-ynamide
CID 170473099
4-(2,3-dimethylphenyl)but-3-ynamide
CID 170472579
4-(6-amino-5-methyl-3-pyridinyl)but-3-ynamide
CID 170472675
4-(5,6-diamino-4-methyl-3-pyridinyl)but-3-ynamide
CID 170473161
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
4-(2-methylthiophen-3-yl)but-3-ynamide
CID 170472416
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-diamino-2-methylphenyl)but-3-ynamide?
The IUPAC name of 4-(4,5-diamino-2-methylphenyl)but-3-ynamide (CID 170472996) is 4-(4,5-diamino-2-methylphenyl)but-3-ynamide.
What is the SMILES notation for 4-(4,5-diamino-2-methylphenyl)but-3-ynamide?
The canonical SMILES for 4-(4,5-diamino-2-methylphenyl)but-3-ynamide is Cc1cc(N)c(N)cc1C#CCC(N)=O.
What is the InChIKey of 4-(4,5-diamino-2-methylphenyl)but-3-ynamide?
The InChIKey is DYHKUQHVVBLWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-7-5-9(12)10(13)6-8(7)3-2-4-11(14)15/h5-6H,4,12-13H2,1H3,(H2,14,15).
What are the key properties of 4-(4,5-diamino-2-methylphenyl)but-3-ynamide?
4-(4,5-diamino-2-methylphenyl)but-3-ynamide has a molecular weight of 203.24 g/mol, XLogP of 0.39, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-diamino-2-methylphenyl)but-3-ynamide is sourced from PubChem (CID 170472996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).