6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine

C26H26ClN3O — CID 11647679

IUPAC6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C26H26ClN3O/c1-2-3-17-31-21-13-11-19(12-14-21)24-15-16-25(22-8-4-5-9-23(22)27)30(24)18-20-7-6-10-26(28)29-20/h4-16H,2-3,17-18H2,1H3,(H2,28,29)
InChIKeyHPSRCEODDNJXQV-UHFFFAOYSA-N
MW431.97 g/mol
LogP6.68
Rot. Bonds8

About 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine

6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine (PubChem CID 11647679) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine
PubChem CID11647679
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C26H26ClN3O/c1-2-3-17-31-21-13-11-19(12-14-21)24-15-16-25(22-8-4-5-9-23(22)27)30(24)18-20-7-6-10-26(28)29-20/h4-16H,2-3,17-18H2,1H3,(H2,28,29)
InChIKeyHPSRCEODDNJXQV-UHFFFAOYSA-N
XLogP6.68
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine (CID 11647679) is 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine is CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1.
What is the InChIKey of 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The InChIKey is HPSRCEODDNJXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-2-3-17-31-21-13-11-19(12-14-21)24-15-16-25(22-8-4-5-9-23(22)27)30(24)18-20-7-6-10-26(28)29-20/h4-16H,2-3,17-18H2,1H3,(H2,28,29).
What are the key properties of 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine has a molecular weight of 431.97 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 11647679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).