N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride

C18H22Cl4N2 — CID 173436666

IUPACN'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride
SMILESCc1cccc(NCCCCNCc2c(Cl)cc(Cl)cc2Cl)c1.Cl
InChIInChI=1S/C18H21Cl3N2.ClH/c1-13-5-4-6-15(9-13)23-8-3-2-7-22-12-16-17(20)10-14(19)11-18(16)21;/h4-6,9-11,22-23H,2-3,7-8,12H2,1H3;1H
InChIKeyCQOWWCXKGPKSCB-UHFFFAOYSA-N
MW408.20 g/mol
LogP6.36
Rot. Bonds8

About N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride

N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride (PubChem CID 173436666) has the molecular formula C18H22Cl4N2 and a molecular weight of 408.20 g/mol. Its IUPAC name is N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride
PubChem CID173436666
Molecular FormulaC18H22Cl4N2
Molecular Weight408.20 g/mol
Exact Mass406.05
IUPAC NameN'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride
SMILESCc1cccc(NCCCCNCc2c(Cl)cc(Cl)cc2Cl)c1.Cl
InChIInChI=1S/C18H21Cl3N2.ClH/c1-13-5-4-6-15(9-13)23-8-3-2-7-22-12-16-17(20)10-14(19)11-18(16)21;/h4-6,9-11,22-23H,2-3,7-8,12H2,1H3;1H
InChIKeyCQOWWCXKGPKSCB-UHFFFAOYSA-N
XLogP6.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.20
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
CID 56650104
2-[3-(3-methylanilino)propylamino]ethanol
CID 142203244
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
3-chloro-N-[2-(3-methylphenyl)ethyl]aniline
CID 68835949
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
N-[(4-chlorophenyl)methyl]-3-methylaniline
CID 15533172
N-[4-(4-aminophenyl)butyl]-3-methylaniline
CID 94271013
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
N-(3,4-dimethylphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806214
N'-hydroxy-5-(3-methylanilino)pentanimidamide
CID 77025899
3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096501
N'-(2,6-dimethylphenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 54806140

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride (CID 173436666) is N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride is Cc1cccc(NCCCCNCc2c(Cl)cc(Cl)cc2Cl)c1.Cl.
What is the InChIKey of N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride?
The InChIKey is CQOWWCXKGPKSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl3N2.ClH/c1-13-5-4-6-15(9-13)23-8-3-2-7-22-12-16-17(20)10-14(19)11-18(16)21;/h4-6,9-11,22-23H,2-3,7-8,12H2,1H3;1H.
What are the key properties of N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride?
N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride has a molecular weight of 408.20 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 173436666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).