2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one

C14H21NO3 — CID 116923190

IUPAC2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one
SMILESCCC(CN)C(=O)c1ccc(OC)c(C)c1OC
InChIInChI=1S/C14H21NO3/c1-5-10(8-15)13(16)11-6-7-12(17-3)9(2)14(11)18-4/h6-7,10H,5,8,15H2,1-4H3
InChIKeyPOENSASHYXRGKX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.18
Rot. Bonds6

About 2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one

2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one (PubChem CID 116923190) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one
PubChem CID116923190
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one
SMILESCCC(CN)C(=O)c1ccc(OC)c(C)c1OC
InChIInChI=1S/C14H21NO3/c1-5-10(8-15)13(16)11-6-7-12(17-3)9(2)14(11)18-4/h6-7,10H,5,8,15H2,1-4H3
InChIKeyPOENSASHYXRGKX-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one
CID 14199715
methyl 2-(4-methoxy-2,3-dimethylbenzoyl)butanoate
CID 116923616
2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one
CID 116923225
2-amino-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82281637
2-amino-1-(2,4-dimethoxy-3-methylphenyl)-2-methylpropan-1-one
CID 116915377
2-(4-methoxy-2,3-dimethylphenyl)butan-1-amine
CID 82492421
1-(2,4-dimethoxy-3-methylphenyl)-3,3-dimethylbutan-1-one
CID 95461337
2,4-dimethoxy-3-methyl-N-(2-methylpropyl)benzamide
CID 110763321
N-(1-aminopropan-2-yl)-2,3,4-trimethoxy-N-methylbenzamide
CID 104556591
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
2-N-(2,4-dimethoxy-3-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039909

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one (CID 116923190) is 2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one is CCC(CN)C(=O)c1ccc(OC)c(C)c1OC.
What is the InChIKey of 2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one?
The InChIKey is POENSASHYXRGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-10(8-15)13(16)11-6-7-12(17-3)9(2)14(11)18-4/h6-7,10H,5,8,15H2,1-4H3.
What are the key properties of 2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one?
2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one has a molecular weight of 251.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one is sourced from PubChem (CID 116923190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).