2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone

C17H32N2O — CID 104678657

IUPAC2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone
SMILESCC(C)(C)C1CCN(C(=O)CC2(CN)CCCCC2)C1
InChIInChI=1S/C17H32N2O/c1-16(2,3)14-7-10-19(12-14)15(20)11-17(13-18)8-5-4-6-9-17/h14H,4-13,18H2,1-3H3
InChIKeyLYWDEITVWDDWFV-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.18
Rot. Bonds3

About 2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone

2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone (PubChem CID 104678657) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone
PubChem CID104678657
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone
SMILESCC(C)(C)C1CCN(C(=O)CC2(CN)CCCCC2)C1
InChIInChI=1S/C17H32N2O/c1-16(2,3)14-7-10-19(12-14)15(20)11-17(13-18)8-5-4-6-9-17/h14H,4-13,18H2,1-3H3
InChIKeyLYWDEITVWDDWFV-UHFFFAOYSA-N
XLogP3.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-aminocyclopentyl)-1-(3-tert-butylpyrrolidin-1-yl)ethanone
CID 113417335
1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
CID 107034811
2-[1-(aminomethyl)cyclohexyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 113440211
2-[1-(aminomethyl)cyclohexyl]-1-(3-propylpyrrolidin-1-yl)ethanone
CID 104678660
2-[1-(aminomethyl)cyclohexyl]-1-(4-methoxypiperidin-1-yl)ethanone
CID 104677563
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-(3,4-dimethoxypyrrolidin-1-yl)ethanone
CID 103533215
2-[1-(aminomethyl)cyclohexyl]-1-(8-azaspiro[4.5]decan-8-yl)ethanone
CID 104678183
2-[1-(aminomethyl)cyclobutyl]-1-[4-(diethylamino)piperidin-1-yl]ethanone
CID 81172458
2-[1-(aminomethyl)cyclohexyl]-1-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 104678575
1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107034817

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone (CID 104678657) is 2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone is CC(C)(C)C1CCN(C(=O)CC2(CN)CCCCC2)C1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone?
The InChIKey is LYWDEITVWDDWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-16(2,3)14-7-10-19(12-14)15(20)11-17(13-18)8-5-4-6-9-17/h14H,4-13,18H2,1-3H3.
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone?
2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone has a molecular weight of 280.46 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 104678657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).