4-amino-4-(2,4-dimethoxyphenyl)butan-2-one

C12H17NO3 — CID 116940526

IUPAC4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
SMILESCOc1ccc(C(N)CC(C)=O)c(OC)c1
InChIInChI=1S/C12H17NO3/c1-8(14)6-11(13)10-5-4-9(15-2)7-12(10)16-3/h4-5,7,11H,6,13H2,1-3H3
InChIKeyNFGCTRXFZWUYME-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.68
Rot. Bonds5

About 4-amino-4-(2,4-dimethoxyphenyl)butan-2-one

4-amino-4-(2,4-dimethoxyphenyl)butan-2-one (PubChem CID 116940526) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-amino-4-(2,4-dimethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
PubChem CID116940526
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
SMILESCOc1ccc(C(N)CC(C)=O)c(OC)c1
InChIInChI=1S/C12H17NO3/c1-8(14)6-11(13)10-5-4-9(15-2)7-12(10)16-3/h4-5,7,11H,6,13H2,1-3H3
InChIKeyNFGCTRXFZWUYME-UHFFFAOYSA-N
XLogP1.68
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(2,4-dimethoxyphenyl)propanamide
CID 23366621
ethyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171201109
methyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171246679
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
2-amino-2-(2,4-dimethoxyphenyl)ethanol;hydrochloride
CID 162344444
4-amino-4-(2,4-dimethoxyphenyl)butan-1-ol
CID 116861411
2-chloro-1-(2,4-dimethoxyphenyl)ethanamine
CID 116937529
(1S)-1-(2,4-dimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201072
(1S)-1-(2,4-dimethoxyphenyl)propane-1,3-diamine
CID 171220608
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
(1R)-1-(2,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171201093

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,4-dimethoxyphenyl)butan-2-one?
The IUPAC name of 4-amino-4-(2,4-dimethoxyphenyl)butan-2-one (CID 116940526) is 4-amino-4-(2,4-dimethoxyphenyl)butan-2-one.
What is the SMILES notation for 4-amino-4-(2,4-dimethoxyphenyl)butan-2-one?
The canonical SMILES for 4-amino-4-(2,4-dimethoxyphenyl)butan-2-one is COc1ccc(C(N)CC(C)=O)c(OC)c1.
What is the InChIKey of 4-amino-4-(2,4-dimethoxyphenyl)butan-2-one?
The InChIKey is NFGCTRXFZWUYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(14)6-11(13)10-5-4-9(15-2)7-12(10)16-3/h4-5,7,11H,6,13H2,1-3H3.
What are the key properties of 4-amino-4-(2,4-dimethoxyphenyl)butan-2-one?
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one has a molecular weight of 223.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,4-dimethoxyphenyl)butan-2-one is sourced from PubChem (CID 116940526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).