1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one

C13H26N2O — CID 90749675

IUPAC1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCCC1CCN
InChIInChI=1S/C13H26N2O/c1-2-3-4-5-8-13(16)15-11-6-7-12(15)9-10-14/h12H,2-11,14H2,1H3
InChIKeyAMCPLQJJGPDOKO-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.30
Rot. Bonds7

About 1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one

1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one (PubChem CID 90749675) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
PubChem CID90749675
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCCC1CCN
InChIInChI=1S/C13H26N2O/c1-2-3-4-5-8-13(16)15-11-6-7-12(15)9-10-14/h12H,2-11,14H2,1H3
InChIKeyAMCPLQJJGPDOKO-UHFFFAOYSA-N
XLogP2.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-aminopropyl)pyrrolidin-1-yl]pentan-1-one
CID 63767295
1-[(2R)-2-(aminomethyl)piperidin-1-yl]tridecan-1-one
CID 129384436
1-[2-(aminomethyl)piperidin-1-yl]decan-1-one
CID 65428281
1-[2-(2-aminoethyl)piperidin-1-yl]butan-1-one
CID 63754291
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
CID 80678062
1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345
butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate
CID 142779221
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
N-(5-aminopentyl)-2-[(2R)-1-tridecanoylpyrrolidin-2-yl]acetamide
CID 139965431

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one?
The IUPAC name of 1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one (CID 90749675) is 1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one?
The canonical SMILES for 1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one is CCCCCCC(=O)N1CCCC1CCN.
What is the InChIKey of 1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one?
The InChIKey is AMCPLQJJGPDOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-2-3-4-5-8-13(16)15-11-6-7-12(15)9-10-14/h12H,2-11,14H2,1H3.
What are the key properties of 1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one?
1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one has a molecular weight of 226.36 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one is sourced from PubChem (CID 90749675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).