1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one

C12H24N2O2 — CID 103975895

IUPAC1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1CCC(C(C)N)C1
InChIInChI=1S/C12H24N2O2/c1-3-7-16-8-5-12(15)14-6-4-11(9-14)10(2)13/h10-11H,3-9,13H2,1-2H3
InChIKeyNVNDKFFKEZBFTP-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.00
Rot. Bonds6

About 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one

1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one (PubChem CID 103975895) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
PubChem CID103975895
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1CCC(C(C)N)C1
InChIInChI=1S/C12H24N2O2/c1-3-7-16-8-5-12(15)14-6-4-11(9-14)10(2)13/h10-11H,3-9,13H2,1-2H3
InChIKeyNVNDKFFKEZBFTP-UHFFFAOYSA-N
XLogP1.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 119517505
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-propoxypropan-1-one
CID 102958903
1-[(3S)-3-hydroxypiperidin-1-yl]-3-propoxypropan-1-one
CID 107224835
1-[3-(1-aminoethyl)piperidin-1-yl]-4-methoxybutan-1-one;hydrochloride
CID 119593481
ethyl 1-(3-propoxypropanoyl)piperidine-3-carboxylate
CID 62716842
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone
CID 112630515
1-[(3R)-3-methylpiperazin-1-yl]-3-propoxypropan-1-one
CID 81427683
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
CID 119520484
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 112630745
1-[4-(1-aminoethyl)piperidin-1-yl]-2-pentoxyethanone
CID 119517006
1-[2-[2-[2-[2-[3-oxo-3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 134403550
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-propoxypropan-1-one
CID 79736848

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one (CID 103975895) is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one is CCCOCCC(=O)N1CCC(C(C)N)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one?
The InChIKey is NVNDKFFKEZBFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-7-16-8-5-12(15)14-6-4-11(9-14)10(2)13/h10-11H,3-9,13H2,1-2H3.
What are the key properties of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one?
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one has a molecular weight of 228.34 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one is sourced from PubChem (CID 103975895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).