2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone

C17H25NO3 — CID 116599582

IUPAC2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CC2(CN)CCC2)cc1OCC
InChIInChI=1S/C17H25NO3/c1-3-20-15-7-6-13(10-16(15)21-4-2)14(19)11-17(12-18)8-5-9-17/h6-7,10H,3-5,8-9,11-12,18H2,1-2H3
InChIKeyIMHBTGNZESMNAQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.19
Rot. Bonds8

About 2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone

2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone (PubChem CID 116599582) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone
PubChem CID116599582
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CC2(CN)CCC2)cc1OCC
InChIInChI=1S/C17H25NO3/c1-3-20-15-7-6-13(10-16(15)21-4-2)14(19)11-17(12-18)8-5-9-17/h6-7,10H,3-5,8-9,11-12,18H2,1-2H3
InChIKeyIMHBTGNZESMNAQ-UHFFFAOYSA-N
XLogP3.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
2-[1-(aminomethyl)cyclobutyl]-N-(2-ethoxy-4-methylphenyl)acetamide
CID 81173162
bis(3,4-diethoxyphenyl)methanone
CID 135325793
ethyl 3,4-diethoxybenzoate
CID 586407
1-(3,4-diethoxyphenyl)-2-piperidin-1-ylethanone
CID 82050354
2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone
CID 116557746
2-[1-(aminomethyl)cyclobutyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 116599360
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636
1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone
CID 116553831
2-[1-(aminomethyl)cyclohexyl]-1-(3-chlorophenyl)ethanone
CID 116614429
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
2-[1-(aminomethyl)cyclobutyl]-1-pyridin-3-ylethanone
CID 116599471

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone?
The IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone (CID 116599582) is 2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone.
What is the SMILES notation for 2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone?
The canonical SMILES for 2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone is CCOc1ccc(C(=O)CC2(CN)CCC2)cc1OCC.
What is the InChIKey of 2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone?
The InChIKey is IMHBTGNZESMNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-20-15-7-6-13(10-16(15)21-4-2)14(19)11-17(12-18)8-5-9-17/h6-7,10H,3-5,8-9,11-12,18H2,1-2H3.
What are the key properties of 2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone?
2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone has a molecular weight of 291.39 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone is sourced from PubChem (CID 116599582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).