4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride

C24H26Cl4N2 — CID 69254359

IUPAC4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride
SMILESCl.Nc1c(Cl)cc(CCN(CCCc2ccc(Cl)cc2)Cc2ccccc2)cc1Cl
InChIInChI=1S/C24H25Cl3N2.ClH/c25-21-10-8-18(9-11-21)7-4-13-29(17-19-5-2-1-3-6-19)14-12-20-15-22(26)24(28)23(27)16-20;/h1-3,5-6,8-11,15-16H,4,7,12-14,17,28H2;1H
InChIKeyLBPYKWDSQHEOGQ-UHFFFAOYSA-N
MW484.30 g/mol
LogP7.33
Rot. Bonds9

About 4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride

4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride (PubChem CID 69254359) has the molecular formula C24H26Cl4N2 and a molecular weight of 484.30 g/mol. Its IUPAC name is 4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride.

Molecular Properties

Compound Name4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride
PubChem CID69254359
Molecular FormulaC24H26Cl4N2
Molecular Weight484.30 g/mol
Exact Mass482.09
IUPAC Name4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride
SMILESCl.Nc1c(Cl)cc(CCN(CCCc2ccc(Cl)cc2)Cc2ccccc2)cc1Cl
InChIInChI=1S/C24H25Cl3N2.ClH/c25-21-10-8-18(9-11-21)7-4-13-29(17-19-5-2-1-3-6-19)14-12-20-15-22(26)24(28)23(27)16-20;/h1-3,5-6,8-11,15-16H,4,7,12-14,17,28H2;1H
InChIKeyLBPYKWDSQHEOGQ-UHFFFAOYSA-N
XLogP7.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(4-chlorophenyl)methyl]-2-phenylethanamine
CID 4651725
1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol
CID 158613502
N-[[4-[[bis(2-phenylethyl)amino]methyl]phenyl]methyl]-2-phenyl-N-(2-phenylethyl)ethanamine
CID 59482591
2,6-dichloro-4-[2-[ethyl-[3-(4-fluorophenyl)propyl]amino]ethyl]aniline
CID 160816080
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120912805
N-[(2,5-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 23965353
N-[2-(4-chlorophenyl)ethyl]-N-(2-phenylethyl)propan-1-amine
CID 11370098
[4-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]methanamine
CID 142934357
1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide
CID 173181065
N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
CID 54598955
4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline
CID 79582235

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride?
The IUPAC name of 4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride (CID 69254359) is 4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride.
What is the SMILES notation for 4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride?
The canonical SMILES for 4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride is Cl.Nc1c(Cl)cc(CCN(CCCc2ccc(Cl)cc2)Cc2ccccc2)cc1Cl.
What is the InChIKey of 4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride?
The InChIKey is LBPYKWDSQHEOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N2.ClH/c25-21-10-8-18(9-11-21)7-4-13-29(17-19-5-2-1-3-6-19)14-12-20-15-22(26)24(28)23(27)16-20;/h1-3,5-6,8-11,15-16H,4,7,12-14,17,28H2;1H.
What are the key properties of 4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride?
4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride has a molecular weight of 484.30 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl-[3-(4-chlorophenyl)propyl]amino]ethyl]-2,6-dichloroaniline;hydrochloride is sourced from PubChem (CID 69254359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).