3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one

C13H19NO3 — CID 116811619

IUPAC3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one
SMILESCCC(N)CC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C13H19NO3/c1-4-9(14)8-10(15)13-11(16-2)6-5-7-12(13)17-3/h5-7,9H,4,8,14H2,1-3H3
InChIKeyYPCOJOSJTKINTB-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.01
Rot. Bonds6

About 3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one

3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one (PubChem CID 116811619) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one
PubChem CID116811619
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one
SMILESCCC(N)CC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C13H19NO3/c1-4-9(14)8-10(15)13-11(16-2)6-5-7-12(13)17-3/h5-7,9H,4,8,14H2,1-3H3
InChIKeyYPCOJOSJTKINTB-UHFFFAOYSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 81463484
4-(2,6-dimethoxyphenyl)-4-oxobutanamide
CID 70615258
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
(4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one
CID 174640734
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
3-amino-1-(3-ethylphenyl)pentan-1-one
CID 116609074
1-(2-fluoro-6-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889150
2,6-dimethoxybenzohydrazide
CID 2806104
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one?
The IUPAC name of 3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one (CID 116811619) is 3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one.
What is the SMILES notation for 3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one?
The canonical SMILES for 3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one is CCC(N)CC(=O)c1c(OC)cccc1OC.
What is the InChIKey of 3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one?
The InChIKey is YPCOJOSJTKINTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-9(14)8-10(15)13-11(16-2)6-5-7-12(13)17-3/h5-7,9H,4,8,14H2,1-3H3.
What are the key properties of 3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one?
3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one has a molecular weight of 237.30 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one is sourced from PubChem (CID 116811619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).