N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine

C27H34Cl2N2 — CID 142078790

IUPACN-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine
SMILESC=CCC(CN/C=C/C)(CC(=C)C)CN(Cc1ccc(Cl)cc1Cl)c1ccc(C)cc1
InChIInChI=1S/C27H34Cl2N2/c1-6-14-27(17-21(3)4,19-30-15-7-2)20-31(25-12-8-22(5)9-13-25)18-23-10-11-24(28)16-26(23)29/h6-13,15-16,30H,1,3,14,17-20H2,2,4-5H3/b15-7+
InChIKeyHUTPEYKSIKIUDV-VIZOYTHASA-N
MW457.49 g/mol
LogP7.96
Rot. Bonds12

About N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine

N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine (PubChem CID 142078790) has the molecular formula C27H34Cl2N2 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine
PubChem CID142078790
Molecular FormulaC27H34Cl2N2
Molecular Weight457.49 g/mol
Exact Mass456.21
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine
SMILESC=CCC(CN/C=C/C)(CC(=C)C)CN(Cc1ccc(Cl)cc1Cl)c1ccc(C)cc1
InChIInChI=1S/C27H34Cl2N2/c1-6-14-27(17-21(3)4,19-30-15-7-2)20-31(25-12-8-22(5)9-13-25)18-23-10-11-24(28)16-26(23)29/h6-13,15-16,30H,1,3,14,17-20H2,2,4-5H3/b15-7+
InChIKeyHUTPEYKSIKIUDV-VIZOYTHASA-N
XLogP7.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide
CID 142078683
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 2301025
3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid
CID 142078805
N-[(2,4-dichlorophenyl)methyl]-N-prop-2-enylprop-2-en-1-amine
CID 3936376
3-(4-chloro-2-prop-1-en-2-ylphenyl)-2-methyl-N-[(Z)-prop-1-enyl]propan-1-amine
CID 143001724
N-[(2,4-dichlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3597205
N-[4-(2,4-dichlorophenyl)but-1-en-2-yl]-N-(2-ethylpent-4-enyl)-4-methylaniline
CID 142078721
2-(2,4-dichlorophenyl)-N-(4-methylphenyl)acetamide
CID 2712173
4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62970876
N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N-ethyl-4-methylaniline
CID 102662903
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
2-[4-[[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100793363

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine (CID 142078790) is N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine is C=CCC(CN/C=C/C)(CC(=C)C)CN(Cc1ccc(Cl)cc1Cl)c1ccc(C)cc1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine?
The InChIKey is HUTPEYKSIKIUDV-VIZOYTHASA-N. The full InChI is InChI=1S/C27H34Cl2N2/c1-6-14-27(17-21(3)4,19-30-15-7-2)20-31(25-12-8-22(5)9-13-25)18-23-10-11-24(28)16-26(23)29/h6-13,15-16,30H,1,3,14,17-20H2,2,4-5H3/b15-7+.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine?
N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine has a molecular weight of 457.49 g/mol, XLogP of 7.96, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine is sourced from PubChem (CID 142078790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).