1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one

C12H21NO — CID 116599628

IUPAC1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)CC1(CN)CCC1
InChIInChI=1S/C12H21NO/c1-3-10(2)7-11(14)8-12(9-13)5-4-6-12/h2-9,13H2,1H3
InChIKeyHUTBXZKXWNGPRR-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.43
Rot. Bonds6

About 1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one

1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one (PubChem CID 116599628) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one
PubChem CID116599628
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)CC1(CN)CCC1
InChIInChI=1S/C12H21NO/c1-3-10(2)7-11(14)8-12(9-13)5-4-6-12/h2-9,13H2,1H3
InChIKeyHUTBXZKXWNGPRR-UHFFFAOYSA-N
XLogP2.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-(aminomethyl)cyclohexyl]-4-methylidenehexan-2-one
CID 116614510
1-[1-(aminomethyl)cyclobutyl]-3-methoxypropan-2-one
CID 116599421
1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one
CID 116614286
2-[1-(aminomethyl)cyclopentyl]-N-methylacetamide
CID 82503215
1-[1-(aminomethyl)cyclohexyl]-4-methylhexan-2-one
CID 116614308
2-[1-(aminomethyl)cyclobutyl]-N-(3-methylpentan-3-yl)acetamide
CID 106328639
propyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161128
2-[1-(aminomethyl)cyclohexyl]-N-methylacetamide
CID 59780086
2-[1-(aminomethyl)cyclobutyl]-N-[2-(carbamoylamino)ethyl]acetamide
CID 83110025
2-[1-(aminomethyl)cyclobutyl]-N-(3-aminopropyl)acetamide
CID 81171928
2-[1-(aminomethyl)cyclobutyl]-N-(3-hydroxybutyl)acetamide
CID 81168821
2-[1-(aminomethyl)cyclobutyl]-N-(3-methylbutan-2-yl)acetamide
CID 81179592

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one (CID 116599628) is 1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one is C=C(CC)CC(=O)CC1(CN)CCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one?
The InChIKey is HUTBXZKXWNGPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-10(2)7-11(14)8-12(9-13)5-4-6-12/h2-9,13H2,1H3.
What are the key properties of 1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one?
1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one has a molecular weight of 195.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclobutyl]-4-methylidenehexan-2-one is sourced from PubChem (CID 116599628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).