N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline

C17H18Cl2N2 — CID 893102

IUPACN-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESClc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H18Cl2N2/c18-16-4-3-5-17(19)15(16)12-20-13-6-8-14(9-7-13)21-10-1-2-11-21/h3-9,20H,1-2,10-12H2
InChIKeyAJNJADCNHQHEFK-UHFFFAOYSA-N
MW321.25 g/mol
LogP5.21
Rot. Bonds4

About N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline

N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline (PubChem CID 893102) has the molecular formula C17H18Cl2N2 and a molecular weight of 321.25 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
PubChem CID893102
Molecular FormulaC17H18Cl2N2
Molecular Weight321.25 g/mol
Exact Mass320.08
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESClc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H18Cl2N2/c18-16-4-3-5-17(19)15(16)12-20-13-6-8-14(9-7-13)21-10-1-2-11-21/h3-9,20H,1-2,10-12H2
InChIKeyAJNJADCNHQHEFK-UHFFFAOYSA-N
XLogP5.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.25
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline (CID 893102) is N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline is Clc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The InChIKey is AJNJADCNHQHEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2/c18-16-4-3-5-17(19)15(16)12-20-13-6-8-14(9-7-13)21-10-1-2-11-21/h3-9,20H,1-2,10-12H2.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline has a molecular weight of 321.25 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 893102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).