1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone

C13H15NO — CID 170464206

IUPAC1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
SMILESCNCCC#Cc1cccc(C(C)=O)c1
InChIInChI=1S/C13H15NO/c1-11(15)13-8-5-7-12(10-13)6-3-4-9-14-2/h5,7-8,10,14H,4,9H2,1-2H3
InChIKeyVVZDYEPVRZOOCU-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.85
Rot. Bonds3

About 1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone

1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone (PubChem CID 170464206) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
PubChem CID170464206
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
SMILESCNCCC#Cc1cccc(C(C)=O)c1
InChIInChI=1S/C13H15NO/c1-11(15)13-8-5-7-12(10-13)6-3-4-9-14-2/h5,7-8,10,14H,4,9H2,1-2H3
InChIKeyVVZDYEPVRZOOCU-UHFFFAOYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
3-(3-acetylphenyl)prop-2-ynoic acid
CID 170904208
3-[4-(methylamino)but-1-ynyl]benzenesulfonamide
CID 170464710
N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine
CID 170465135
3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464556
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170464379
methyl 5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170464733

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone (CID 170464206) is 1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone is CNCCC#Cc1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone?
The InChIKey is VVZDYEPVRZOOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-11(15)13-8-5-7-12(10-13)6-3-4-9-14-2/h5,7-8,10,14H,4,9H2,1-2H3.
What are the key properties of 1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone?
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone has a molecular weight of 201.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone is sourced from PubChem (CID 170464206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).