4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one

C13H19NO4 — CID 116940614

IUPAC4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
SMILESCOc1cc(C(N)CC(C)=O)cc(OC)c1OC
InChIInChI=1S/C13H19NO4/c1-8(15)5-10(14)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7,10H,5,14H2,1-4H3
InChIKeyWEDWXHCTCZLQPD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.69
Rot. Bonds6

About 4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one

4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one (PubChem CID 116940614) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
PubChem CID116940614
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
SMILESCOc1cc(C(N)CC(C)=O)cc(OC)c1OC
InChIInChI=1S/C13H19NO4/c1-8(15)5-10(14)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7,10H,5,14H2,1-4H3
InChIKeyWEDWXHCTCZLQPD-UHFFFAOYSA-N
XLogP1.69
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 67729285
3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate
CID 22608489
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
(1R)-2-fluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 28820340
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine
CID 116933323
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine
CID 171312849
(1S)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-1-amine
CID 171219160
4-(3,4,5-trimethoxyphenoxy)pentan-2-one
CID 113408873

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one?
The IUPAC name of 4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one (CID 116940614) is 4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one.
What is the SMILES notation for 4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one?
The canonical SMILES for 4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one is COc1cc(C(N)CC(C)=O)cc(OC)c1OC.
What is the InChIKey of 4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one?
The InChIKey is WEDWXHCTCZLQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(15)5-10(14)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7,10H,5,14H2,1-4H3.
What are the key properties of 4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one?
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one has a molecular weight of 253.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one is sourced from PubChem (CID 116940614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).