N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline

C19H19ClN2O2 — CID 177379879

IUPACN-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2cccn2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H19ClN2O2/c1-23-18-10-7-15(12-19(18)24-2)21-13-17-4-3-11-22(17)16-8-5-14(20)6-9-16/h3-12,21H,13H2,1-2H3
InChIKeyWCGQVNAFHZOEIB-UHFFFAOYSA-N
MW342.83 g/mol
LogP4.76
Rot. Bonds6

About N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline

N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline (PubChem CID 177379879) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline
PubChem CID177379879
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC NameN-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2cccn2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H19ClN2O2/c1-23-18-10-7-15(12-19(18)24-2)21-13-17-4-3-11-22(17)16-8-5-14(20)6-9-16/h3-12,21H,13H2,1-2H3
InChIKeyWCGQVNAFHZOEIB-UHFFFAOYSA-N
XLogP4.76
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline (CID 177379879) is N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline is COc1ccc(NCc2cccn2-c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline?
The InChIKey is WCGQVNAFHZOEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-23-18-10-7-15(12-19(18)24-2)21-13-17-4-3-11-22(17)16-8-5-14(20)6-9-16/h3-12,21H,13H2,1-2H3.
What are the key properties of N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline?
N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline has a molecular weight of 342.83 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 177379879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).