2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one

C14H21NO2 — CID 116573984

IUPAC2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)C(CN)C(C)C)c(C)c1
InChIInChI=1S/C14H21NO2/c1-9(2)13(8-15)14(16)12-6-5-11(17-4)7-10(12)3/h5-7,9,13H,8,15H2,1-4H3
InChIKeyBXYYQVRMANGZOA-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.42
Rot. Bonds5

About 2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one

2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one (PubChem CID 116573984) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
PubChem CID116573984
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)C(CN)C(C)C)c(C)c1
InChIInChI=1S/C14H21NO2/c1-9(2)13(8-15)14(16)12-6-5-11(17-4)7-10(12)3/h5-7,9,13H,8,15H2,1-4H3
InChIKeyBXYYQVRMANGZOA-UHFFFAOYSA-N
XLogP2.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-2-methylphenyl)-2-methylbutan-1-one
CID 65313346
2-amino-1-(4-methoxy-2-methylphenyl)-3-methylpentan-1-one
CID 116552805
2-amino-1-(4-methoxy-2-methylphenyl)-4-methylpentan-1-one
CID 116553575
1-(4-methoxy-2-methylphenyl)-2-methyl-3-(methylamino)propan-1-one
CID 116586918
2-(4-aminophenoxy)-1-(4-methoxy-2-methylphenyl)propan-1-one
CID 46307714
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
2-cyclopropyl-1-(4-methoxy-2-methylphenyl)propan-1-one
CID 114965532
(2R)-2-amino-1-(4-methoxy-2-methylphenyl)-2-phenylethanone
CID 104891125
4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82349839
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996
1-methoxypropan-2-yl 4-methoxy-2-methylbenzoate
CID 71987996
N-(2-aminoethyl)-4-methoxy-2-methylbenzamide;hydrochloride
CID 119384390

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one (CID 116573984) is 2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one is COc1ccc(C(=O)C(CN)C(C)C)c(C)c1.
What is the InChIKey of 2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one?
The InChIKey is BXYYQVRMANGZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(2)13(8-15)14(16)12-6-5-11(17-4)7-10(12)3/h5-7,9,13H,8,15H2,1-4H3.
What are the key properties of 2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one?
2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.42, 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-methoxy-2-methylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 116573984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).