2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone

C15H28N2O3 — CID 103533215

IUPAC2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
SMILESCOC1CN(C(=O)CC2(CN)CCCCC2)CC1OC
InChIInChI=1S/C15H28N2O3/c1-19-12-9-17(10-13(12)20-2)14(18)8-15(11-16)6-4-3-5-7-15/h12-13H,3-11,16H2,1-2H3
InChIKeyJZCPOTYSXCOUGW-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.16
Rot. Bonds5

About 2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone

2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone (PubChem CID 103533215) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
PubChem CID103533215
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
SMILESCOC1CN(C(=O)CC2(CN)CCCCC2)CC1OC
InChIInChI=1S/C15H28N2O3/c1-19-12-9-17(10-13(12)20-2)14(18)8-15(11-16)6-4-3-5-7-15/h12-13H,3-11,16H2,1-2H3
InChIKeyJZCPOTYSXCOUGW-UHFFFAOYSA-N
XLogP1.16
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]-1-(4-methoxypiperidin-1-yl)ethanone
CID 104677563
2-[1-(aminomethyl)cyclohexyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 113440211
methyl N-[1-[2-[1-(aminomethyl)cyclohexyl]acetyl]pyrrolidin-3-yl]carbamate
CID 104678633
2-[1-(aminomethyl)cyclopentyl]-1-pyrrolidin-1-ylethanone
CID 82508182
2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone
CID 104678657
2-[1-(aminomethyl)cyclohexyl]-1-(8-azaspiro[4.5]decan-8-yl)ethanone
CID 104678183
2-[1-(aminomethyl)cyclohexyl]-1-(3-propylpyrrolidin-1-yl)ethanone
CID 104678660
2-(1-aminocyclohexyl)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102957332
2-[1-(aminomethyl)cyclobutyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 107219405
2-[1-(aminomethyl)cyclobutyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 81167943
4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide
CID 104677903
2-[1-(aminomethyl)cyclohexyl]-1-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 104678575

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone (CID 103533215) is 2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone is COC1CN(C(=O)CC2(CN)CCCCC2)CC1OC.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone?
The InChIKey is JZCPOTYSXCOUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-19-12-9-17(10-13(12)20-2)14(18)8-15(11-16)6-4-3-5-7-15/h12-13H,3-11,16H2,1-2H3.
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone?
2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone has a molecular weight of 284.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 103533215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).