2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C17H24N2O2 — CID 115615290

IUPAC2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESC=CCOc1ccc(CNC(C)C(=O)N2CCCC2)cc1
InChIInChI=1S/C17H24N2O2/c1-3-12-21-16-8-6-15(7-9-16)13-18-14(2)17(20)19-10-4-5-11-19/h3,6-9,14,18H,1,4-5,10-13H2,2H3
InChIKeyARNFHLPOLGONSK-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.35
Rot. Bonds7

About 2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 115615290) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID115615290
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESC=CCOc1ccc(CNC(C)C(=O)N2CCCC2)cc1
InChIInChI=1S/C17H24N2O2/c1-3-12-21-16-8-6-15(7-9-16)13-18-14(2)17(20)19-10-4-5-11-19/h3,6-9,14,18H,1,4-5,10-13H2,2H3
InChIKeyARNFHLPOLGONSK-UHFFFAOYSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115579711
N,N-dimethyl-2-[(4-prop-2-enoxyphenyl)methylamino]propanamide
CID 43573850
N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61223960
2-[(4-ethoxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115593323
2-[(4-methylsulfanylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931631
2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 60875208
2-[(6-methyl-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62997460
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 115588889
2-[(4-fluoro-3-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 112683720
1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122013875
(1R)-1-cycloheptyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 81388633
2-[(3-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615288

Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 115615290) is 2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is C=CCOc1ccc(CNC(C)C(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is ARNFHLPOLGONSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-12-21-16-8-6-15(7-9-16)13-18-14(2)17(20)19-10-4-5-11-19/h3,6-9,14,18H,1,4-5,10-13H2,2H3.
What are the key properties of 2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 115615290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).