(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

C14H19ClN2O2 — CID 79026063

IUPAC(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cc2O)CC1N(C)C
InChIInChI=1S/C14H19ClN2O2/c1-9-7-17(8-12(9)16(2)3)14(19)11-5-4-10(15)6-13(11)18/h4-6,9,12,18H,7-8H2,1-3H3
InChIKeySRWFCILYNULYBQ-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.07
Rot. Bonds2

About (4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (PubChem CID 79026063) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is (4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
PubChem CID79026063
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cc2O)CC1N(C)C
InChIInChI=1S/C14H19ClN2O2/c1-9-7-17(8-12(9)16(2)3)14(19)11-5-4-10(15)6-13(11)18/h4-6,9,12,18H,7-8H2,1-3H3
InChIKeySRWFCILYNULYBQ-UHFFFAOYSA-N
XLogP2.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (CID 79026063) is (4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is CC1CN(C(=O)c2ccc(Cl)cc2O)CC1N(C)C.
What is the InChIKey of (4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is SRWFCILYNULYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-9-7-17(8-12(9)16(2)3)14(19)11-5-4-10(15)6-13(11)18/h4-6,9,12,18H,7-8H2,1-3H3.
What are the key properties of (4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 282.77 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 79026063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).