2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone

C16H31N3O — CID 104678156

IUPAC2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)CC1CCCN1C(=O)CC1(CN)CCCCC1
InChIInChI=1S/C16H31N3O/c1-18(2)12-14-7-6-10-19(14)15(20)11-16(13-17)8-4-3-5-9-16/h14H,3-13,17H2,1-2H3
InChIKeyJVJANDCWVKVSCH-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.84
Rot. Bonds5

About 2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone

2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 104678156) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
PubChem CID104678156
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)CC1CCCN1C(=O)CC1(CN)CCCCC1
InChIInChI=1S/C16H31N3O/c1-18(2)12-14-7-6-10-19(14)15(20)11-16(13-17)8-4-3-5-9-16/h14H,3-13,17H2,1-2H3
InChIKeyJVJANDCWVKVSCH-UHFFFAOYSA-N
XLogP1.84
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminocyclobutyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
CID 79854828
2-[1-(aminomethyl)cyclohexyl]-1-(2-propan-2-ylpyrrolidin-1-yl)ethanone
CID 104678353
1-[2-[1-(aminomethyl)cyclohexyl]acetyl]pyrrolidine-2-carboxamide
CID 104677512
1-[1-[[1-(aminomethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62890070
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 63090742
7-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]heptan-1-one
CID 62889816
(2R)-1-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperidine-2-carboxylic acid
CID 103871056
1-[1-[[1-(aminomethyl)cyclobutyl]methyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 115449022
2-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]acetic acid
CID 61409048
2-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]acetic acid
CID 107214338
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoacetic acid
CID 62888059
1-[2-[1-(aminomethyl)cyclobutyl]acetyl]azepane-2-carboxylic acid
CID 81169332

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone (CID 104678156) is 2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone is CN(C)CC1CCCN1C(=O)CC1(CN)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is JVJANDCWVKVSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-18(2)12-14-7-6-10-19(14)15(20)11-16(13-17)8-4-3-5-9-16/h14H,3-13,17H2,1-2H3.
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone?
2-[1-(aminomethyl)cyclohexyl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 281.44 g/mol, XLogP of 1.84, 5 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-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 104678156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).