1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one

C13H24N2O3 — CID 119631117

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
SMILESNCC1CCCN1C(=O)CCOCC1CCCO1
InChIInChI=1S/C13H24N2O3/c14-9-11-3-1-6-15(11)13(16)5-8-17-10-12-4-2-7-18-12/h11-12H,1-10,14H2
InChIKeyBVONZBZNTHZHEP-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.52
Rot. Bonds6

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one (PubChem CID 119631117) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
PubChem CID119631117
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
SMILESNCC1CCCN1C(=O)CCOCC1CCCO1
InChIInChI=1S/C13H24N2O3/c14-9-11-3-1-6-15(11)13(16)5-8-17-10-12-4-2-7-18-12/h11-12H,1-10,14H2
InChIKeyBVONZBZNTHZHEP-UHFFFAOYSA-N
XLogP0.52
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159910
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one;hydrochloride
CID 119434650
(2R)-1-[3-[[(2R)-oxolan-2-yl]methoxy]propanoyl]piperidine-2-carboxylic acid
CID 129467409
(2S)-1-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]piperidine-2-carboxylic acid
CID 129467574
oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
CID 78885532
3-(oxan-2-ylmethoxy)propanamide
CID 22444989
1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119468814
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65160742
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 80504875
1-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 99615375
N-[2-(aminomethyl)cyclohexyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 119609391
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(oxolan-2-ylmethoxy)propanamide
CID 119605686

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one (CID 119631117) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one is NCC1CCCN1C(=O)CCOCC1CCCO1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one?
The InChIKey is BVONZBZNTHZHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c14-9-11-3-1-6-15(11)13(16)5-8-17-10-12-4-2-7-18-12/h11-12H,1-10,14H2.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one has a molecular weight of 256.35 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one is sourced from PubChem (CID 119631117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).