2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone

C18H27NO2 — CID 116614346

IUPAC2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)CC2(CN)CCCCC2)cc1
InChIInChI=1S/C18H27NO2/c1-14(2)21-16-8-6-15(7-9-16)17(20)12-18(13-19)10-4-3-5-11-18/h6-9,14H,3-5,10-13,19H2,1-2H3
InChIKeyHUGFOJAFWDXYSC-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.96
Rot. Bonds6

About 2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone

2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone (PubChem CID 116614346) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone
PubChem CID116614346
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)CC2(CN)CCCCC2)cc1
InChIInChI=1S/C18H27NO2/c1-14(2)21-16-8-6-15(7-9-16)17(20)12-18(13-19)10-4-3-5-11-18/h6-9,14H,3-5,10-13,19H2,1-2H3
InChIKeyHUGFOJAFWDXYSC-UHFFFAOYSA-N
XLogP3.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone (CID 116614346) is 2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone is CC(C)Oc1ccc(C(=O)CC2(CN)CCCCC2)cc1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone?
The InChIKey is HUGFOJAFWDXYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14(2)21-16-8-6-15(7-9-16)17(20)12-18(13-19)10-4-3-5-11-18/h6-9,14H,3-5,10-13,19H2,1-2H3.
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone?
2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone has a molecular weight of 289.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 116614346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).