[1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone

C18H22N2O — CID 116604076

IUPAC[1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone
SMILESCC1CCC(CN)(C(=O)c2cncc3ccccc23)CC1
InChIInChI=1S/C18H22N2O/c1-13-6-8-18(12-19,9-7-13)17(21)16-11-20-10-14-4-2-3-5-15(14)16/h2-5,10-11,13H,6-9,12,19H2,1H3
InChIKeyJODSFUKZEBFMBT-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.57
Rot. Bonds3

About [1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone

[1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone (PubChem CID 116604076) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is [1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone.

Molecular Properties

Compound Name[1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone
PubChem CID116604076
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name[1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone
SMILESCC1CCC(CN)(C(=O)c2cncc3ccccc23)CC1
InChIInChI=1S/C18H22N2O/c1-13-6-8-18(12-19,9-7-13)17(21)16-11-20-10-14-4-2-3-5-15(14)16/h2-5,10-11,13H,6-9,12,19H2,1H3
InChIKeyJODSFUKZEBFMBT-UHFFFAOYSA-N
XLogP3.57
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone
CID 116603074
[1-(aminomethyl)-4-methylcyclohexyl]-naphthalen-2-ylmethanone
CID 116604104
[1-(aminomethyl)-4-methylcyclohexyl]-phenylmethanone
CID 116604093
[1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone
CID 116604231
[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone
CID 116604118
[1-(aminomethyl)cyclohexyl]-naphthalen-1-ylmethanone
CID 116600777
(1-ethoxycyclopentyl)-isoquinolin-4-ylmethanone
CID 116747833
[1-(aminomethyl)-4-methylcyclohexyl]-(furan-2-yl)methanone
CID 116604200
[1-(aminomethyl)-4-methylcyclohexyl]-thiophen-2-ylmethanone
CID 116604219
1-(aminomethyl)-4-methyl-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 115441427
[1-(aminomethyl)-4-methylcyclohexyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 115442062
isoquinolin-4-yl-(3-methyloxolan-2-yl)methanone
CID 114971893

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone?
The IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone (CID 116604076) is [1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone.
What is the SMILES notation for [1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone?
The canonical SMILES for [1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone is CC1CCC(CN)(C(=O)c2cncc3ccccc23)CC1.
What is the InChIKey of [1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone?
The InChIKey is JODSFUKZEBFMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-13-6-8-18(12-19,9-7-13)17(21)16-11-20-10-14-4-2-3-5-15(14)16/h2-5,10-11,13H,6-9,12,19H2,1H3.
What are the key properties of [1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone?
[1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone has a molecular weight of 282.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone is sourced from PubChem (CID 116604076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).