2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one

C12H17NO2 — CID 116575155

IUPAC2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(CN)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H17NO2/c1-3-9(8-13)12(14)10-4-6-11(15-2)7-5-10/h4-7,9H,3,8,13H2,1-2H3
InChIKeyRIKRRSNUXLQABY-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.86
Rot. Bonds5

About 2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one

2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one (PubChem CID 116575155) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
PubChem CID116575155
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(CN)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H17NO2/c1-3-9(8-13)12(14)10-4-6-11(15-2)7-5-10/h4-7,9H,3,8,13H2,1-2H3
InChIKeyRIKRRSNUXLQABY-UHFFFAOYSA-N
XLogP1.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
2-ethyl-1-(4-methoxyphenyl)pent-4-en-1-one
CID 10751309
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
5-amino-1-(4-methoxyphenyl)-2-methylpentan-1-one
CID 116613517

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one (CID 116575155) is 2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one is CCC(CN)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one?
The InChIKey is RIKRRSNUXLQABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-9(8-13)12(14)10-4-6-11(15-2)7-5-10/h4-7,9H,3,8,13H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one?
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one has a molecular weight of 207.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 116575155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).