1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one

C14H17NO2 — CID 170464839

IUPAC1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(C#CCCNC)ccc1O
InChIInChI=1S/C14H17NO2/c1-3-13(16)12-10-11(7-8-14(12)17)6-4-5-9-15-2/h7-8,10,15,17H,3,5,9H2,1-2H3
InChIKeyWPIVGSQTTDAACM-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.95
Rot. Bonds4

About 1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one

1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one (PubChem CID 170464839) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one
PubChem CID170464839
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(C#CCCNC)ccc1O
InChIInChI=1S/C14H17NO2/c1-3-13(16)12-10-11(7-8-14(12)17)6-4-5-9-15-2/h7-8,10,15,17H,3,5,9H2,1-2H3
InChIKeyWPIVGSQTTDAACM-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464952
methyl 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
[4-[4-(methylamino)but-1-ynyl]phenyl]urea
CID 170464678
5-(4-bromobut-1-ynyl)-2-hydroxybenzamide
CID 170466528
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840
4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170464379
[4-[4-(methylamino)but-1-ynyl]phenyl]methanol
CID 170463909
2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464706

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one?
The IUPAC name of 1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one (CID 170464839) is 1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one?
The canonical SMILES for 1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one is CCC(=O)c1cc(C#CCCNC)ccc1O.
What is the InChIKey of 1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one?
The InChIKey is WPIVGSQTTDAACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-13(16)12-10-11(7-8-14(12)17)6-4-5-9-15-2/h7-8,10,15,17H,3,5,9H2,1-2H3.
What are the key properties of 1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one?
1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one has a molecular weight of 231.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one is sourced from PubChem (CID 170464839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).