6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C11H12ClN5 — CID 935910

IUPAC6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIInChI=1S/C11H12ClN5/c1-7-2-4-8(5-3-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
InChIKeyNDCXQFXHUZSBIB-UHFFFAOYSA-N
MW249.71 g/mol
LogP2.24
Rot. Bonds3

About 6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 935910) has the molecular formula C11H12ClN5 and a molecular weight of 249.71 g/mol. Its IUPAC name is 6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID935910
Molecular FormulaC11H12ClN5
Molecular Weight249.71 g/mol
Exact Mass249.08
IUPAC Name6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIInChI=1S/C11H12ClN5/c1-7-2-4-8(5-3-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
InChIKeyNDCXQFXHUZSBIB-UHFFFAOYSA-N
XLogP2.24
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.71
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-N2-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 933293
6-(chloromethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 34942
Stk064997
CID 778562
6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine
CID 932617
6-(chloromethyl)-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine
CID 934986
[4-Amino-6-(chloromethyl)(1,3,5-triazin-2-yl)]naphthylamine
CID 935927
s-Triazine, 2-amino-4-anilino-6-methyl-
CID 23908
6-(Chloromethyl)-N~2~-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 936364
6-(chloromethyl)-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
CID 3725036
4,6-Dichloro-N-(4-(1-methylethyl)phenyl)-1,3,5-triazin-2-amine
CID 3121122
6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 690744
6-(chloromethyl)-N-(2,3-dimethylphenyl)-1,3,5-triazine-2,4-diamine
CID 936997

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 935910) is 6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CCl)n2)cc1.
What is the InChIKey of 6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NDCXQFXHUZSBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5/c1-7-2-4-8(5-3-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17).
What are the key properties of 6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 249.71 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 935910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).