3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one

C13H19NO2 — CID 116610789

IUPAC3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one
SMILESCCC(C)(CN)C(=O)Cc1cccc(O)c1
InChIInChI=1S/C13H19NO2/c1-3-13(2,9-14)12(16)8-10-5-4-6-11(15)7-10/h4-7,15H,3,8-9,14H2,1-2H3
InChIKeyKCWZQKMPGHUOLZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.88
Rot. Bonds5

About 3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one

3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one (PubChem CID 116610789) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one
PubChem CID116610789
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one
SMILESCCC(C)(CN)C(=O)Cc1cccc(O)c1
InChIInChI=1S/C13H19NO2/c1-3-13(2,9-14)12(16)8-10-5-4-6-11(15)7-10/h4-7,15H,3,8-9,14H2,1-2H3
InChIKeyKCWZQKMPGHUOLZ-UHFFFAOYSA-N
XLogP1.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-2-methylbutan-2-yl)-2-(3-hydroxyphenyl)acetamide
CID 64548850
3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one
CID 116592903
N-tert-butyl-2-(3-hydroxyphenyl)acetamide
CID 61399885
N-ethoxy-2-(3-hydroxyphenyl)acetamide
CID 62039263
2-ethyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]butanoic acid
CID 79806517
3-(aminomethyl)-3-methyl-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116610954
3-amino-1-(3-chlorophenyl)-3-methylpentan-2-one
CID 116590344
N-(4-aminobutan-2-yl)-2-(3-hydroxyphenyl)-N-methylacetamide
CID 55173941
1-(3-aminophenyl)-3-(3-hydroxyphenyl)propan-2-one
CID 116577080
3-amino-3-ethyl-1-(3-methylphenyl)pentan-2-one
CID 116592724
2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 2729001
N-(2,3-dihydroxy-2-methylpropyl)-2-(3-hydroxyphenyl)acetamide
CID 66169594

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one (CID 116610789) is 3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one is CCC(C)(CN)C(=O)Cc1cccc(O)c1.
What is the InChIKey of 3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one?
The InChIKey is KCWZQKMPGHUOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-13(2,9-14)12(16)8-10-5-4-6-11(15)7-10/h4-7,15H,3,8-9,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one?
3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one is sourced from PubChem (CID 116610789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).