(2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone

C14H17BrClNO2 — CID 103932949

IUPAC(2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1Br)N1CCCC1CCCO
InChIInChI=1S/C14H17BrClNO2/c15-13-9-10(16)5-6-12(13)14(19)17-7-1-3-11(17)4-2-8-18/h5-6,9,11,18H,1-4,7-8H2
InChIKeyDCWYWLVMKUAGOM-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.48
Rot. Bonds4

About (2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone

(2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (PubChem CID 103932949) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
PubChem CID103932949
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name(2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1Br)N1CCCC1CCCO
InChIInChI=1S/C14H17BrClNO2/c15-13-9-10(16)5-6-12(13)14(19)17-7-1-3-11(17)4-2-8-18/h5-6,9,11,18H,1-4,7-8H2
InChIKeyDCWYWLVMKUAGOM-UHFFFAOYSA-N
XLogP3.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956228
(2-bromo-4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99634668
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035
(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124677503
(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 113354392
(4-chloro-2-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030485
(2-bromofuran-3-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 106853880
(4-fluoro-2-hydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103933013
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935
(2,5-dihydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 107722906
(5-chloro-2-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 82891047
[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107941005

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (CID 103932949) is (2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)cc1Br)N1CCCC1CCCO.
What is the InChIKey of (2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The InChIKey is DCWYWLVMKUAGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c15-13-9-10(16)5-6-12(13)14(19)17-7-1-3-11(17)4-2-8-18/h5-6,9,11,18H,1-4,7-8H2.
What are the key properties of (2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
(2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone has a molecular weight of 346.65 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 103932949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).