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

C14H27N3O — CID 63760688

IUPAC2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CCCC1CN
InChIInChI=1S/C14H27N3O/c1-12(17-10-6-7-13(17)11-15)14(18)16-8-4-2-3-5-9-16/h12-13H,2-11,15H2,1H3
InChIKeyOLZBPVHEJSKKKM-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.20
Rot. Bonds3

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

2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one (PubChem CID 63760688) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
PubChem CID63760688
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CCCC1CN
InChIInChI=1S/C14H27N3O/c1-12(17-10-6-7-13(17)11-15)14(18)16-8-4-2-3-5-9-16/h12-13H,2-11,15H2,1H3
InChIKeyOLZBPVHEJSKKKM-UHFFFAOYSA-N
XLogP1.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylazepan-1-yl)-1-piperazin-1-ylpropan-1-one
CID 104689975
2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide
CID 116640561
(2R)-2-[(2R)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 129426502
(1-propan-2-ylpyrrolidin-2-yl)methanamine
CID 2762717
2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide
CID 116640455
[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanamine;hydrochloride
CID 156593878
1-[2-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]propanoyl]piperidine-3-carboxamide
CID 56802669
2-[2-(aminomethyl)pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
CID 63760320
2-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79535811
2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride
CID 120728309
2-(3-aminopiperidin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 61297073
2-[(3R)-3-aminopiperidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 102977209

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one (CID 63760688) is 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one is CC(C(=O)N1CCCCCC1)N1CCCC1CN.
What is the InChIKey of 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
The InChIKey is OLZBPVHEJSKKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-12(17-10-6-7-13(17)11-15)14(18)16-8-4-2-3-5-9-16/h12-13H,2-11,15H2,1H3.
What are the key properties of 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one has a molecular weight of 253.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 63760688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).