4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline

C23H25N3O — CID 89431207

IUPAC4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline
SMILESNc1ccc(-c2ccc(COc3ccc(CN4CCCC4)cc3)nc2)cc1
InChIInChI=1S/C23H25N3O/c24-21-8-5-19(6-9-21)20-7-10-22(25-15-20)17-27-23-11-3-18(4-12-23)16-26-13-1-2-14-26/h3-12,15H,1-2,13-14,16-17,24H2
InChIKeyCBUYHCAKHKXECH-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.51
Rot. Bonds6

About 4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline

4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline (PubChem CID 89431207) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline.

Molecular Properties

Compound Name4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline
PubChem CID89431207
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline
SMILESNc1ccc(-c2ccc(COc3ccc(CN4CCCC4)cc3)nc2)cc1
InChIInChI=1S/C23H25N3O/c24-21-8-5-19(6-9-21)20-7-10-22(25-15-20)17-27-23-11-3-18(4-12-23)16-26-13-1-2-14-26/h3-12,15H,1-2,13-14,16-17,24H2
InChIKeyCBUYHCAKHKXECH-UHFFFAOYSA-N
XLogP4.51
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline?
The IUPAC name of 4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline (CID 89431207) is 4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline.
What is the SMILES notation for 4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline?
The canonical SMILES for 4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline is Nc1ccc(-c2ccc(COc3ccc(CN4CCCC4)cc3)nc2)cc1.
What is the InChIKey of 4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline?
The InChIKey is CBUYHCAKHKXECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c24-21-8-5-19(6-9-21)20-7-10-22(25-15-20)17-27-23-11-3-18(4-12-23)16-26-13-1-2-14-26/h3-12,15H,1-2,13-14,16-17,24H2.
What are the key properties of 4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline?
4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline has a molecular weight of 359.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[4-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]aniline is sourced from PubChem (CID 89431207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).