3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine

C17H21N5 — CID 123601431

IUPAC3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine
SMILESCc1nc(Nc2cc(N)ccc2C)nc(C2=CCCCC2)n1
InChIInChI=1S/C17H21N5/c1-11-8-9-14(18)10-15(11)21-17-20-12(2)19-16(22-17)13-6-4-3-5-7-13/h6,8-10H,3-5,7,18H2,1-2H3,(H,19,20,21,22)
InChIKeyAZSVVSVSRNEBCX-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.77
Rot. Bonds3

About 3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine

3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine (PubChem CID 123601431) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine
PubChem CID123601431
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine
SMILESCc1nc(Nc2cc(N)ccc2C)nc(C2=CCCCC2)n1
InChIInChI=1S/C17H21N5/c1-11-8-9-14(18)10-15(11)21-17-20-12(2)19-16(22-17)13-6-4-3-5-7-13/h6,8-10H,3-5,7,18H2,1-2H3,(H,19,20,21,22)
InChIKeyAZSVVSVSRNEBCX-UHFFFAOYSA-N
XLogP3.77
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine (CID 123601431) is 3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine is Cc1nc(Nc2cc(N)ccc2C)nc(C2=CCCCC2)n1.
What is the InChIKey of 3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine?
The InChIKey is AZSVVSVSRNEBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-11-8-9-14(18)10-15(11)21-17-20-12(2)19-16(22-17)13-6-4-3-5-7-13/h6,8-10H,3-5,7,18H2,1-2H3,(H,19,20,21,22).
What are the key properties of 3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine?
3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine has a molecular weight of 295.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 123601431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).