2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride

C13H26ClN3O — CID 119926984

IUPAC2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
SMILESCl.NCC1CCCN1CC(=O)N1CCCCCC1
InChIInChI=1S/C13H25N3O.ClH/c14-10-12-6-5-9-16(12)11-13(17)15-7-3-1-2-4-8-15;/h12H,1-11,14H2;1H
InChIKeyIFOPQTGTLMWILG-UHFFFAOYSA-N
MW275.82 g/mol
LogP1.23
Rot. Bonds3

About 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride

2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride (PubChem CID 119926984) has the molecular formula C13H26ClN3O and a molecular weight of 275.82 g/mol. Its IUPAC name is 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
PubChem CID119926984
Molecular FormulaC13H26ClN3O
Molecular Weight275.82 g/mol
Exact Mass275.18
IUPAC Name2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
SMILESCl.NCC1CCCN1CC(=O)N1CCCCCC1
InChIInChI=1S/C13H25N3O.ClH/c14-10-12-6-5-9-16(12)11-13(17)15-7-3-1-2-4-8-15;/h12H,1-11,14H2;1H
InChIKeyIFOPQTGTLMWILG-UHFFFAOYSA-N
XLogP1.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.82
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azetidin-1-yl)ethanone
CID 82505741
2-[2-(aminomethyl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;hydrochloride
CID 119916049
1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62013945
2-[2-(aminomethyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 43187002
2-[1-(2-oxo-2-piperidin-1-ylethyl)piperidin-2-yl]acetic acid
CID 54899772
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-1-piperidin-1-ylethanone
CID 112622497
2-[2-(aminomethyl)pyrrolidin-1-yl]-N-cyclohexylacetamide;hydrochloride
CID 119926969
2-[2-(aminomethyl)piperidin-1-yl]-N-cyclohexylacetamide;hydrochloride
CID 119916027
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 112622666
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
2-[2-(methylaminomethyl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 63249944
2-[2-(aminomethyl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)acetamide;hydrochloride
CID 119926999

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride (CID 119926984) is 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride is Cl.NCC1CCCN1CC(=O)N1CCCCCC1.
What is the InChIKey of 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride?
The InChIKey is IFOPQTGTLMWILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O.ClH/c14-10-12-6-5-9-16(12)11-13(17)15-7-3-1-2-4-8-15;/h12H,1-11,14H2;1H.
What are the key properties of 2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride?
2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride has a molecular weight of 275.82 g/mol, XLogP of 1.23, 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)ethanone;hydrochloride is sourced from PubChem (CID 119926984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).