1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine

C16H20Cl3N5O2 — CID 85473290

IUPAC1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
SMILESCOc1cc(OC)cc(-c2nc(NCC(C)(C)N)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C16H20Cl3N5O2/c1-15(2,20)8-21-14-23-12(22-13(24-14)16(17,18)19)9-5-10(25-3)7-11(6-9)26-4/h5-7H,8,20H2,1-4H3,(H,21,22,23,24)
InChIKeyFMKNSRVCEPMIFP-UHFFFAOYSA-N
MW420.73 g/mol
LogP3.53
Rot. Bonds6

About 1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine

1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine (PubChem CID 85473290) has the molecular formula C16H20Cl3N5O2 and a molecular weight of 420.73 g/mol. Its IUPAC name is 1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
PubChem CID85473290
Molecular FormulaC16H20Cl3N5O2
Molecular Weight420.73 g/mol
Exact Mass419.07
IUPAC Name1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
SMILESCOc1cc(OC)cc(-c2nc(NCC(C)(C)N)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C16H20Cl3N5O2/c1-15(2,20)8-21-14-23-12(22-13(24-14)16(17,18)19)9-5-10(25-3)7-11(6-9)26-4/h5-7H,8,20H2,1-4H3,(H,21,22,23,24)
InChIKeyFMKNSRVCEPMIFP-UHFFFAOYSA-N
XLogP3.53
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.73
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine (CID 85473290) is 1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine is COc1cc(OC)cc(-c2nc(NCC(C)(C)N)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine?
The InChIKey is FMKNSRVCEPMIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl3N5O2/c1-15(2,20)8-21-14-23-12(22-13(24-14)16(17,18)19)9-5-10(25-3)7-11(6-9)26-4/h5-7H,8,20H2,1-4H3,(H,21,22,23,24).
What are the key properties of 1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine?
1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine has a molecular weight of 420.73 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 85473290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).