3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide

C16H22N2O2 — CID 131907750

IUPAC3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide
SMILESCN(CCC(N)=O)Cc1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C16H22N2O2/c1-16(2,20)10-8-13-4-6-14(7-5-13)12-18(3)11-9-15(17)19/h4-7,20H,9,11-12H2,1-3H3,(H2,17,19)
InChIKeyBUFYWWNDCUZFTG-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.12
Rot. Bonds5

About 3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide

3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide (PubChem CID 131907750) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide.

Molecular Properties

Compound Name3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide
PubChem CID131907750
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide
SMILESCN(CCC(N)=O)Cc1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C16H22N2O2/c1-16(2,20)10-8-13-4-6-14(7-5-13)12-18(3)11-9-15(17)19/h4-7,20H,9,11-12H2,1-3H3,(H2,17,19)
InChIKeyBUFYWWNDCUZFTG-UHFFFAOYSA-N
XLogP1.12
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol
CID 158504494
4-[(4-chlorophenyl)methyl-methylamino]butanamide
CID 14627807
4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol
CID 42357192
3-[(4-tert-butylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 43186214
2-[4-[[2-aminoethyl(methyl)amino]methyl]phenoxy]acetamide
CID 62682748
3-[2-[benzyl(methyl)amino]ethylamino]propanamide
CID 130877851
4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid
CID 65068126
2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol
CID 141072177
4-[(4-carbamoylphenyl)methyl-methylamino]butanoic acid
CID 55005830
S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate
CID 111969520
4-[4-(4-fluorophenoxy)phenyl]-2-methylbut-3-yn-2-ol
CID 21322350
4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
CID 168951254

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide?
The IUPAC name of 3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide (CID 131907750) is 3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide.
What is the SMILES notation for 3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide?
The canonical SMILES for 3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide is CN(CCC(N)=O)Cc1ccc(C#CC(C)(C)O)cc1.
What is the InChIKey of 3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide?
The InChIKey is BUFYWWNDCUZFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2,20)10-8-13-4-6-14(7-5-13)12-18(3)11-9-15(17)19/h4-7,20H,9,11-12H2,1-3H3,(H2,17,19).
What are the key properties of 3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide?
3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide has a molecular weight of 274.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide is sourced from PubChem (CID 131907750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).