2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

C16H30N2O2 — CID 107408880

IUPAC2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)CC2CCC(CN)CC2)CC1
InChIInChI=1S/C16H30N2O2/c1-16(20)7-2-9-18(10-8-16)15(19)11-13-3-5-14(12-17)6-4-13/h13-14,20H,2-12,17H2,1H3
InChIKeyVCNGEYYPBXOWCM-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.91
Rot. Bonds3

About 2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (PubChem CID 107408880) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
PubChem CID107408880
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)CC2CCC(CN)CC2)CC1
InChIInChI=1S/C16H30N2O2/c1-16(20)7-2-9-18(10-8-16)15(19)11-13-3-5-14(12-17)6-4-13/h13-14,20H,2-12,17H2,1H3
InChIKeyVCNGEYYPBXOWCM-UHFFFAOYSA-N
XLogP1.91
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone with MolForge

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Related Compounds

4-ethyl-N-(3-hydroxy-3-methylbutyl)cyclohexane-1-carboxamide
CID 100644710
2-[4-(Aminomethyl)cyclohexyl]-1-(4-methylazepan-1-yl)ethanone
CID 63625664
2-[4-(Aminomethyl)cyclohexyl]-1-(4-ethylazepan-1-yl)ethanone
CID 64390346
2-[4-(Aminomethyl)cyclohexyl]-1-(4-propylazepan-1-yl)ethanone
CID 64390936
2-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79385437
2-[4-(aminomethyl)cyclohexyl]-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79385667
2-[4-(Aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 81108103
[1-(Aminomethyl)cyclohexyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404083
[1-(Aminomethyl)cycloheptyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404084
(4-Aminocyclohexyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404219
1-(4-Hydroxy-4-methylazepan-1-yl)-3-piperidin-2-ylpropan-1-one
CID 107404232
2-(1-Aminocyclohexyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107404235

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (CID 107408880) is 2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is CC1(O)CCCN(C(=O)CC2CCC(CN)CC2)CC1.
What is the InChIKey of 2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The InChIKey is VCNGEYYPBXOWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-16(20)7-2-9-18(10-8-16)15(19)11-13-3-5-14(12-17)6-4-13/h13-14,20H,2-12,17H2,1H3.
What are the key properties of 2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone has a molecular weight of 282.43 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 107408880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).