1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine

C21H22Cl2N4O — CID 126641645

IUPAC1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine
SMILESCOc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(CNCl)ccc2Cl)n1
InChIInChI=1S/C21H22Cl2N4O/c1-21(2,3)15-7-5-6-14(11-15)18-25-19(27-20(26-18)28-4)16-10-13(12-24-23)8-9-17(16)22/h5-11,24H,12H2,1-4H3
InChIKeyHDPPIKJWJISHJV-UHFFFAOYSA-N
MW417.34 g/mol
LogP5.41
Rot. Bonds5

About 1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine

1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine (PubChem CID 126641645) has the molecular formula C21H22Cl2N4O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine.

Molecular Properties

Compound Name1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine
PubChem CID126641645
Molecular FormulaC21H22Cl2N4O
Molecular Weight417.34 g/mol
Exact Mass416.12
IUPAC Name1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine
SMILESCOc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(CNCl)ccc2Cl)n1
InChIInChI=1S/C21H22Cl2N4O/c1-21(2,3)15-7-5-6-14(11-15)18-25-19(27-20(26-18)28-4)16-10-13(12-24-23)8-9-17(16)22/h5-11,24H,12H2,1-4H3
InChIKeyHDPPIKJWJISHJV-UHFFFAOYSA-N
XLogP5.41
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine?
The IUPAC name of 1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine (CID 126641645) is 1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine.
What is the SMILES notation for 1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine?
The canonical SMILES for 1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine is COc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(CNCl)ccc2Cl)n1.
What is the InChIKey of 1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine?
The InChIKey is HDPPIKJWJISHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O/c1-21(2,3)15-7-5-6-14(11-15)18-25-19(27-20(26-18)28-4)16-10-13(12-24-23)8-9-17(16)22/h5-11,24H,12H2,1-4H3.
What are the key properties of 1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine?
1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine has a molecular weight of 417.34 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine is sourced from PubChem (CID 126641645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).