N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline

C21H26N2 — CID 10709817

IUPACN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline
SMILESCN(CC12CCCN1CCC2)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H26N2/c1-22(17-21-12-6-14-23(21)15-7-13-21)20-11-5-10-19(16-20)18-8-3-2-4-9-18/h2-5,8-11,16H,6-7,12-15,17H2,1H3
InChIKeyUVTOJMWNFSTWSN-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.42
Rot. Bonds4

About N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline

N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline (PubChem CID 10709817) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline
PubChem CID10709817
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC NameN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline
SMILESCN(CC12CCCN1CCC2)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H26N2/c1-22(17-21-12-6-14-23(21)15-7-13-21)20-11-5-10-19(16-20)18-8-3-2-4-9-18/h2-5,8-11,16H,6-7,12-15,17H2,1H3
InChIKeyUVTOJMWNFSTWSN-UHFFFAOYSA-N
XLogP4.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline?
The IUPAC name of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline (CID 10709817) is N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline is CN(CC12CCCN1CCC2)c1cccc(-c2ccccc2)c1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline?
The InChIKey is UVTOJMWNFSTWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-22(17-21-12-6-14-23(21)15-7-13-21)20-11-5-10-19(16-20)18-8-3-2-4-9-18/h2-5,8-11,16H,6-7,12-15,17H2,1H3.
What are the key properties of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline?
N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline has a molecular weight of 306.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-N-methyl-3-phenylaniline is sourced from PubChem (CID 10709817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).