1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one

C13H25NO2 — CID 116600634

IUPAC1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)C1(CN)CCCCC1
InChIInChI=1S/C13H25NO2/c1-11(6-9-16-2)12(15)13(10-14)7-4-3-5-8-13/h11H,3-10,14H2,1-2H3
InChIKeyHZHFOTBIMITZBU-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.14
Rot. Bonds6

About 1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one

1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one (PubChem CID 116600634) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one
PubChem CID116600634
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)C1(CN)CCCCC1
InChIInChI=1S/C13H25NO2/c1-11(6-9-16-2)12(15)13(10-14)7-4-3-5-8-13/h11H,3-10,14H2,1-2H3
InChIKeyHZHFOTBIMITZBU-UHFFFAOYSA-N
XLogP2.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one
CID 116603098
1-[1-(aminomethyl)cyclohexyl]-2-methylpentan-1-one
CID 107890311
1-[1-(aminomethyl)cycloheptyl]-2-methylpentan-1-one
CID 107890324
1-(1-aminocyclopropyl)-4-methoxy-2-methylbutan-1-one
CID 116576587
1-(1-aminocyclohexyl)-5-methoxy-3-methylpentan-2-one
CID 116578997
2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate
CID 103178541
4-methoxy-2-methyl-1-(3-methylpiperidin-3-yl)butan-1-one
CID 116569421
1-(3-aminooxolan-3-yl)-4-methoxy-2-methylbutan-1-one
CID 116579573
1-(aminomethyl)-N-(4-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carboxamide
CID 106161157
1-[(4-methoxybutan-2-ylamino)methyl]cyclopentane-1-carboxamide
CID 115720548
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-methoxypropanoic acid
CID 113309539
N-[(1-hydroxycyclohexyl)methyl]-4-methoxy-2-methylbutanamide
CID 111539886

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one (CID 116600634) is 1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one is COCCC(C)C(=O)C1(CN)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one?
The InChIKey is HZHFOTBIMITZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(6-9-16-2)12(15)13(10-14)7-4-3-5-8-13/h11H,3-10,14H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one?
1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 116600634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).