[3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone

C14H16ClNO2 — CID 63744725

IUPAC[3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
SMILESO=C(c1ccc2c(c1)COC2)N1CCC(CCl)C1
InChIInChI=1S/C14H16ClNO2/c15-6-10-3-4-16(7-10)14(17)11-1-2-12-8-18-9-13(12)5-11/h1-2,5,10H,3-4,6-9H2
InChIKeyZYTHNEPYPMQGLM-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.42
Rot. Bonds2

About [3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone

[3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone (PubChem CID 63744725) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is [3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
PubChem CID63744725
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name[3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
SMILESO=C(c1ccc2c(c1)COC2)N1CCC(CCl)C1
InChIInChI=1S/C14H16ClNO2/c15-6-10-3-4-16(7-10)14(17)11-1-2-12-8-18-9-13(12)5-11/h1-2,5,10H,3-4,6-9H2
InChIKeyZYTHNEPYPMQGLM-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydro-2-benzofuran-5-yl-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 55229921
[4-(aminomethyl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone;hydrochloride
CID 119423730
1,3-dihydro-2-benzofuran-5-yl-(4-hydroxypiperidin-1-yl)methanone
CID 62112159
1,3-dihydro-2-benzofuran-5-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397791
(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
methyl 1-(1,3-dihydro-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylate
CID 78986505
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
[4-(cyclopropylmethylamino)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone;hydrochloride
CID 119624400
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
1,3-dihydro-2-benzofuran-5-yl-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579585
1-(1,3-dihydro-2-benzofuran-5-carbonyl)piperidine-3-sulfonamide
CID 63744549
1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500781

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone (CID 63744725) is [3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone.
What is the SMILES notation for [3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The canonical SMILES for [3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone is O=C(c1ccc2c(c1)COC2)N1CCC(CCl)C1.
What is the InChIKey of [3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The InChIKey is ZYTHNEPYPMQGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c15-6-10-3-4-16(7-10)14(17)11-1-2-12-8-18-9-13(12)5-11/h1-2,5,10H,3-4,6-9H2.
What are the key properties of [3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
[3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone has a molecular weight of 265.74 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone is sourced from PubChem (CID 63744725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).