3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine

C24H25Cl2N3O — CID 174502015

IUPAC3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(CN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H25Cl2N3O/c1-16(23-20(25)5-4-6-21(23)26)30-22-13-19(14-28-24(22)27)18-9-7-17(8-10-18)15-29-11-2-3-12-29/h4-10,13-14,16H,2-3,11-12,15H2,1H3,(H2,27,28)
InChIKeyVSUIGFAZNWOJTA-UHFFFAOYSA-N
MW442.39 g/mol
LogP6.37
Rot. Bonds6

About 3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine

3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine (PubChem CID 174502015) has the molecular formula C24H25Cl2N3O and a molecular weight of 442.39 g/mol. Its IUPAC name is 3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
PubChem CID174502015
Molecular FormulaC24H25Cl2N3O
Molecular Weight442.39 g/mol
Exact Mass441.14
IUPAC Name3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(CN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H25Cl2N3O/c1-16(23-20(25)5-4-6-21(23)26)30-22-13-19(14-28-24(22)27)18-9-7-17(8-10-18)15-29-11-2-3-12-29/h4-10,13-14,16H,2-3,11-12,15H2,1H3,(H2,27,28)
InChIKeyVSUIGFAZNWOJTA-UHFFFAOYSA-N
XLogP6.37
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine (CID 174502015) is 3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine is CC(Oc1cc(-c2ccc(CN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine?
The InChIKey is VSUIGFAZNWOJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O/c1-16(23-20(25)5-4-6-21(23)26)30-22-13-19(14-28-24(22)27)18-9-7-17(8-10-18)15-29-11-2-3-12-29/h4-10,13-14,16H,2-3,11-12,15H2,1H3,(H2,27,28).
What are the key properties of 3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine?
3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine has a molecular weight of 442.39 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 174502015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).