(4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone

C14H18BrClN2O2 — CID 81295352

IUPAC(4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1CC(O)CN1C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H18BrClN2O2/c1-17(2)7-10-6-11(19)8-18(10)14(20)9-3-4-12(15)13(16)5-9/h3-5,10-11,19H,6-8H2,1-2H3
InChIKeyNMZZCILYTDSUTN-UHFFFAOYSA-N
MW361.67 g/mol
LogP2.24
Rot. Bonds3

About (4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone

(4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 81295352) has the molecular formula C14H18BrClN2O2 and a molecular weight of 361.67 g/mol. Its IUPAC name is (4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID81295352
Molecular FormulaC14H18BrClN2O2
Molecular Weight361.67 g/mol
Exact Mass360.02
IUPAC Name(4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1CC(O)CN1C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H18BrClN2O2/c1-17(2)7-10-6-11(19)8-18(10)14(20)9-3-4-12(15)13(16)5-9/h3-5,10-11,19H,6-8H2,1-2H3
InChIKeyNMZZCILYTDSUTN-UHFFFAOYSA-N
XLogP2.24
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-4-pyridinyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66056211
(4-bromo-2-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66051419
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107031700
1,3-benzodioxol-5-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66052960
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 66054865
[5-chloro-6-(methylamino)-3-pyridinyl]-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66052597
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81288888
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 66053338
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 114821788
(5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66056446
(4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 82771776
(3-chloro-4-pyridinyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66483191

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone (CID 81295352) is (4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone is CN(C)CC1CC(O)CN1C(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of (4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is NMZZCILYTDSUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O2/c1-17(2)7-10-6-11(19)8-18(10)14(20)9-3-4-12(15)13(16)5-9/h3-5,10-11,19H,6-8H2,1-2H3.
What are the key properties of (4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
(4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 361.67 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 81295352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).