3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone

C19H23Cl2N3O3 — CID 156723768

IUPAC3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1cc(CO)ccn1.Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19N3O2.C6H4Cl2O/c1-15(9-13(18)16-6-2-3-7-16)12-8-11(10-17)4-5-14-12;7-5-2-1-4(9)3-6(5)8/h4-5,8,17H,2-3,6-7,9-10H2,1H3;1-3,9H
InChIKeyMTUJTUJPZQGZQY-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.33
Rot. Bonds4

About 3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone

3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 156723768) has the molecular formula C19H23Cl2N3O3 and a molecular weight of 412.32 g/mol. Its IUPAC name is 3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID156723768
Molecular FormulaC19H23Cl2N3O3
Molecular Weight412.32 g/mol
Exact Mass411.11
IUPAC Name3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1cc(CO)ccn1.Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19N3O2.C6H4Cl2O/c1-15(9-13(18)16-6-2-3-7-16)12-8-11(10-17)4-5-14-12;7-5-2-1-4(9)3-6(5)8/h4-5,8,17H,2-3,6-7,9-10H2,1H3;1-3,9H
InChIKeyMTUJTUJPZQGZQY-UHFFFAOYSA-N
XLogP3.33
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone (CID 156723768) is 3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)c1cc(CO)ccn1.Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is MTUJTUJPZQGZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.C6H4Cl2O/c1-15(9-13(18)16-6-2-3-7-16)12-8-11(10-17)4-5-14-12;7-5-2-1-4(9)3-6(5)8/h4-5,8,17H,2-3,6-7,9-10H2,1H3;1-3,9H.
What are the key properties of 3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone?
3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 412.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichlorophenol;2-[[4-(hydroxymethyl)-2-pyridinyl]-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 156723768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).