3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C16H19ClN2O2 — CID 82711670

IUPAC3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1c(Cl)oc2ccccc12)N1CCCC1
InChIInChI=1S/C16H19ClN2O2/c17-16-13(12-5-1-2-6-14(12)21-16)11-18-8-7-15(20)19-9-3-4-10-19/h1-2,5-6,18H,3-4,7-11H2
InChIKeyHXSJOKRJIOCHDS-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.19
Rot. Bonds5

About 3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 82711670) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID82711670
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1c(Cl)oc2ccccc12)N1CCCC1
InChIInChI=1S/C16H19ClN2O2/c17-16-13(12-5-1-2-6-14(12)21-16)11-18-8-7-15(20)19-9-3-4-10-19/h1-2,5-6,18H,3-4,7-11H2
InChIKeyHXSJOKRJIOCHDS-UHFFFAOYSA-N
XLogP3.19
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.19
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

N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-morpholin-4-ylethanamine
CID 82705234
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 82764642
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 82757959
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 82764654
3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758
(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
CID 115777550
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
4-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethyl]phenol
CID 82711814
2-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethoxy]ethanol
CID 82705701
3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 113411342
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 51187023

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 82711670) is 3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCNCc1c(Cl)oc2ccccc12)N1CCCC1.
What is the InChIKey of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is HXSJOKRJIOCHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c17-16-13(12-5-1-2-6-14(12)21-16)11-18-8-7-15(20)19-9-3-4-10-19/h1-2,5-6,18H,3-4,7-11H2.
What are the key properties of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 306.79 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 82711670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).