N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide

C14H20N2O — CID 170488702

IUPACN-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(C)c(N)cc1C
InChIInChI=1S/C14H20N2O/c1-10-9-14(15)11(2)8-13(10)6-4-5-7-16-12(3)17/h4,6,8-9H,5,7,15H2,1-3H3,(H,16,17)
InChIKeyBDBLVTOMOUEHSR-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.43
Rot. Bonds4

About N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide

N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide (PubChem CID 170488702) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide
PubChem CID170488702
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC NameN-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(C)c(N)cc1C
InChIInChI=1S/C14H20N2O/c1-10-9-14(15)11(2)8-13(10)6-4-5-7-16-12(3)17/h4,6,8-9H,5,7,15H2,1-3H3,(H,16,17)
InChIKeyBDBLVTOMOUEHSR-UHFFFAOYSA-N
XLogP2.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.43
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'}

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Related Compounds

N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide
CID 170488686
tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate
CID 170490406
N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide
CID 170488595
4-(4-amino-2,5-dimethylphenyl)but-3-enamide
CID 170797935
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]acetamide
CID 170488730
N-[4-(3-amino-2-hydroxyphenyl)but-3-enyl]acetamide
CID 170488443
N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489560
N-[4-(2-hydroxy-5-methylphenyl)but-3-enyl]acetamide
CID 170488274
N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide
CID 170488718
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide (CID 170488702) is N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(C)c(N)cc1C.
What is the InChIKey of N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide?
The InChIKey is BDBLVTOMOUEHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-10-9-14(15)11(2)8-13(10)6-4-5-7-16-12(3)17/h4,6,8-9H,5,7,15H2,1-3H3,(H,16,17).
What are the key properties of N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide?
N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide has a molecular weight of 232.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).