5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one

C14H21NO3 — CID 116940763

IUPAC5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
SMILESCOc1cc(C)c(C(N)CCC(C)=O)c(OC)c1
InChIInChI=1S/C14H21NO3/c1-9-7-11(17-3)8-13(18-4)14(9)12(15)6-5-10(2)16/h7-8,12H,5-6,15H2,1-4H3
InChIKeyMPRAZXNJDQOJAD-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.38
Rot. Bonds6

About 5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one

5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one (PubChem CID 116940763) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one.

Molecular Properties

Compound Name5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
PubChem CID116940763
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
SMILESCOc1cc(C)c(C(N)CCC(C)=O)c(OC)c1
InChIInChI=1S/C14H21NO3/c1-9-7-11(17-3)8-13(18-4)14(9)12(15)6-5-10(2)16/h7-8,12H,5-6,15H2,1-4H3
InChIKeyMPRAZXNJDQOJAD-UHFFFAOYSA-N
XLogP2.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine
CID 116937769
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
5-amino-5-(2,4,6-trimethoxyphenyl)pentanamide
CID 60860649
1-(2,4-dimethoxy-6-methylphenyl)-N'-ethylethane-1,2-diamine
CID 116934957
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butan-1-ol
CID 171201068
5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
CID 116927802
(1R)-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171201026
N-[1-(2,4-dimethoxy-6-methylphenyl)-2-hydroxyethyl]-N-methylacetamide
CID 116860900
(1R)-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201035
2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile
CID 42638797
(1R)-1-(2,4,6-trimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171201038

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one?
The IUPAC name of 5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one (CID 116940763) is 5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one.
What is the SMILES notation for 5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one?
The canonical SMILES for 5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one is COc1cc(C)c(C(N)CCC(C)=O)c(OC)c1.
What is the InChIKey of 5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one?
The InChIKey is MPRAZXNJDQOJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-7-11(17-3)8-13(18-4)14(9)12(15)6-5-10(2)16/h7-8,12H,5-6,15H2,1-4H3.
What are the key properties of 5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one?
5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one has a molecular weight of 251.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one is sourced from PubChem (CID 116940763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).