4-[(4-chloroanilino)methyl]-N,N-diethylaniline

C17H21ClN2 — CID 834671

IUPAC4-[(4-chloroanilino)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(CNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H21ClN2/c1-3-20(4-2)17-11-5-14(6-12-17)13-19-16-9-7-15(18)8-10-16/h5-12,19H,3-4,13H2,1-2H3
InChIKeyOKEBKDNDKRWCCC-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.80
Rot. Bonds6

About 4-[(4-chloroanilino)methyl]-N,N-diethylaniline

4-[(4-chloroanilino)methyl]-N,N-diethylaniline (PubChem CID 834671) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-[(4-chloroanilino)methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(4-chloroanilino)methyl]-N,N-diethylaniline
PubChem CID834671
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name4-[(4-chloroanilino)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(CNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H21ClN2/c1-3-20(4-2)17-11-5-14(6-12-17)13-19-16-9-7-15(18)8-10-16/h5-12,19H,3-4,13H2,1-2H3
InChIKeyOKEBKDNDKRWCCC-UHFFFAOYSA-N
XLogP4.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloroanilino)methyl]-N,N-diethylaniline?
The IUPAC name of 4-[(4-chloroanilino)methyl]-N,N-diethylaniline (CID 834671) is 4-[(4-chloroanilino)methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(4-chloroanilino)methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(4-chloroanilino)methyl]-N,N-diethylaniline is CCN(CC)c1ccc(CNc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chloroanilino)methyl]-N,N-diethylaniline?
The InChIKey is OKEBKDNDKRWCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-3-20(4-2)17-11-5-14(6-12-17)13-19-16-9-7-15(18)8-10-16/h5-12,19H,3-4,13H2,1-2H3.
What are the key properties of 4-[(4-chloroanilino)methyl]-N,N-diethylaniline?
4-[(4-chloroanilino)methyl]-N,N-diethylaniline has a molecular weight of 288.82 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloroanilino)methyl]-N,N-diethylaniline is sourced from PubChem (CID 834671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).