3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one

C11H21N3O — CID 63759546

IUPAC3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one
SMILESNCC1CCCN1C1CCCCNC1=O
InChIInChI=1S/C11H21N3O/c12-8-9-4-3-7-14(9)10-5-1-2-6-13-11(10)15/h9-10H,1-8,12H2,(H,13,15)
InChIKeyPPPBQXVGOHWJGM-UHFFFAOYSA-N
MW211.31 g/mol
LogP0.08
Rot. Bonds2

About 3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one

3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one (PubChem CID 63759546) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one
PubChem CID63759546
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one
SMILESNCC1CCCN1C1CCCCNC1=O
InChIInChI=1S/C11H21N3O/c12-8-9-4-3-7-14(9)10-5-1-2-6-13-11(10)15/h9-10H,1-8,12H2,(H,13,15)
InChIKeyPPPBQXVGOHWJGM-UHFFFAOYSA-N
XLogP0.08
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

D-2-Aminohexano-6-lactam
CID 439823
L-2-aminohexano-6-lactam
CID 440599
2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]propanamide
CID 11735999
2H-Azepin-2-one, 3-aminohexahydro-
CID 102463
(2S)-aminobutyryl-L-proline n-butylamide
CID 11514390
(2S)-aminobutyryl-L-proline n-pentylamide
CID 11615987
(2S)-aminobutyryl-L-proline n-propylamide
CID 11637307
L-norleucyl-L-prolinamide
CID 11615534
(2S)-aminobutyryl-L-proline (R)-sec-butylamide
CID 11579736
2,6-Diamino-1-pyrrolidin-1-yl-hexan-1-one
CID 10219838
(S)-2,6-diamino-1-(pyrrolidin-1-yl)hexan-1-one
CID 11356095
(S)-2-amino-1-(pyrrolidin-1-yl)hexan-1-one
CID 44560851

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one?
The IUPAC name of 3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one (CID 63759546) is 3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one is NCC1CCCN1C1CCCCNC1=O.
What is the InChIKey of 3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one?
The InChIKey is PPPBQXVGOHWJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c12-8-9-4-3-7-14(9)10-5-1-2-6-13-11(10)15/h9-10H,1-8,12H2,(H,13,15).
What are the key properties of 3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one?
3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one has a molecular weight of 211.31 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one is sourced from PubChem (CID 63759546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).