2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one

C14H21NO3 — CID 116574532

IUPAC2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one
SMILESCCCC(CN)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H21NO3/c1-4-5-11(9-15)14(16)10-6-7-12(17-2)13(8-10)18-3/h6-8,11H,4-5,9,15H2,1-3H3
InChIKeyWVKWRESGIVFRTH-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.26
Rot. Bonds7

About 2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one

2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one (PubChem CID 116574532) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one
PubChem CID116574532
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one
SMILESCCCC(CN)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H21NO3/c1-4-5-11(9-15)14(16)10-6-7-12(17-2)13(8-10)18-3/h6-8,11H,4-5,9,15H2,1-3H3
InChIKeyWVKWRESGIVFRTH-UHFFFAOYSA-N
XLogP2.26
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
ethyl 2-(3,4-dimethoxybenzoyl)pentanoate
CID 83038880
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
2-(aminomethyl)-1-(2,4-dimethoxyphenyl)pentan-1-one
CID 116574412
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
N-(1-aminopropan-2-yl)-3,4-dimethoxy-N-methylbenzamide
CID 112701397
2-(aminomethyl)-1-(6-methyl-3-pyridinyl)pentan-1-one
CID 116574417
2-(aminomethyl)-1-(3-ethylphenyl)pentan-1-one
CID 116574550
2-(aminomethyl)-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 116574589
2-(2-amino-4-methylphenoxy)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 46307864
1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride
CID 11716875
N-(1-aminopropan-2-yl)-3,4-dimethoxy-N-methylbenzamide;hydrochloride
CID 119583303

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one (CID 116574532) is 2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one is CCCC(CN)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one?
The InChIKey is WVKWRESGIVFRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-5-11(9-15)14(16)10-6-7-12(17-2)13(8-10)18-3/h6-8,11H,4-5,9,15H2,1-3H3.
What are the key properties of 2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one?
2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one has a molecular weight of 251.33 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one is sourced from PubChem (CID 116574532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).