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

C27H34ClN3 — CID 20537704

IUPAC4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C(Nc2ccc(Cl)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C27H34ClN3/c1-5-30(6-2)25-17-9-21(10-18-25)27(29-24-15-13-23(28)14-16-24)22-11-19-26(20-12-22)31(7-3)8-4/h9-20,27,29H,5-8H2,1-4H3
InChIKeyQNBPPCVBEYOZCV-UHFFFAOYSA-N
MW436.04 g/mol
LogP7.23
Rot. Bonds10

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

4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline (PubChem CID 20537704) has the molecular formula C27H34ClN3 and a molecular weight of 436.04 g/mol. Its IUPAC name is 4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
PubChem CID20537704
Molecular FormulaC27H34ClN3
Molecular Weight436.04 g/mol
Exact Mass435.24
IUPAC Name4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C(Nc2ccc(Cl)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C27H34ClN3/c1-5-30(6-2)25-17-9-21(10-18-25)27(29-24-15-13-23(28)14-16-24)22-11-19-26(20-12-22)31(7-3)8-4/h9-20,27,29H,5-8H2,1-4H3
InChIKeyQNBPPCVBEYOZCV-UHFFFAOYSA-N
XLogP7.23
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.04
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(diethylamino)phenyl]-hydrazinylmethyl]-N,N-diethylaniline
CID 53403073
1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796252
4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-N,N-diethylaniline
CID 110506082
4-N,4-N-diethyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine
CID 43680171
4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine
CID 114079510
4-[3-amino-2-(4-chlorophenyl)propyl]-N,N-diethylaniline
CID 82160421
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
N,N-diethyl-4-[1-(methylamino)propyl]aniline
CID 70917104
4-N,4-N-diethyl-1-N-(1-pyridin-4-ylethyl)benzene-1,4-diamine
CID 43680173
1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
CID 108991877
1-(4-chloro-N-ethylanilino)propan-2-ol
CID 174579431
4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43107320

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The IUPAC name of 4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline (CID 20537704) is 4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline is CCN(CC)c1ccc(C(Nc2ccc(Cl)cc2)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The InChIKey is QNBPPCVBEYOZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3/c1-5-30(6-2)25-17-9-21(10-18-25)27(29-24-15-13-23(28)14-16-24)22-11-19-26(20-12-22)31(7-3)8-4/h9-20,27,29H,5-8H2,1-4H3.
What are the key properties of 4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline has a molecular weight of 436.04 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline is sourced from PubChem (CID 20537704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).