4-(3-amino-2-methylphenyl)but-3-ynamide

C11H12N2O — CID 170472767

IUPAC4-(3-amino-2-methylphenyl)but-3-ynamide
SMILESCc1c(N)cccc1C#CCC(N)=O
InChIInChI=1S/C11H12N2O/c1-8-9(4-2-6-10(8)12)5-3-7-11(13)14/h2,4,6H,7,12H2,1H3,(H2,13,14)
InChIKeyRFDDJEORKORAQQ-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.80
Rot. Bonds1

About 4-(3-amino-2-methylphenyl)but-3-ynamide

4-(3-amino-2-methylphenyl)but-3-ynamide (PubChem CID 170472767) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-(3-amino-2-methylphenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(3-amino-2-methylphenyl)but-3-ynamide
PubChem CID170472767
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-(3-amino-2-methylphenyl)but-3-ynamide
SMILESCc1c(N)cccc1C#CCC(N)=O
InChIInChI=1S/C11H12N2O/c1-8-9(4-2-6-10(8)12)5-3-7-11(13)14/h2,4,6H,7,12H2,1H3,(H2,13,14)
InChIKeyRFDDJEORKORAQQ-UHFFFAOYSA-N
XLogP0.80
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.80
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-(2,3-dimethylphenyl)but-3-ynamide
CID 170472579
4-(4,5-diamino-2-methylphenyl)but-3-ynamide
CID 170472996
4-(2-propan-2-yloxyphenyl)but-3-ynamide
CID 170473356
4-(5-bromo-2-methylphenyl)but-3-ynamide
CID 170474091
4-(2-methylthiophen-3-yl)but-3-ynamide
CID 170472416
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
4-(5,6-diamino-4-methyl-3-pyridinyl)but-3-ynamide
CID 170473161
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
4-(2-chloro-3-pyridinyl)but-3-ynamide
CID 170472500
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
4-(4-amino-2,5-dichlorophenyl)but-3-ynamide
CID 170473099

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylphenyl)but-3-ynamide?
The IUPAC name of 4-(3-amino-2-methylphenyl)but-3-ynamide (CID 170472767) is 4-(3-amino-2-methylphenyl)but-3-ynamide.
What is the SMILES notation for 4-(3-amino-2-methylphenyl)but-3-ynamide?
The canonical SMILES for 4-(3-amino-2-methylphenyl)but-3-ynamide is Cc1c(N)cccc1C#CCC(N)=O.
What is the InChIKey of 4-(3-amino-2-methylphenyl)but-3-ynamide?
The InChIKey is RFDDJEORKORAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-8-9(4-2-6-10(8)12)5-3-7-11(13)14/h2,4,6H,7,12H2,1H3,(H2,13,14).
What are the key properties of 4-(3-amino-2-methylphenyl)but-3-ynamide?
4-(3-amino-2-methylphenyl)but-3-ynamide has a molecular weight of 188.23 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylphenyl)but-3-ynamide is sourced from PubChem (CID 170472767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).