6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine

C12H22ClN5 — CID 113336801

IUPAC6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(Cl)nc(NC)n1
InChIInChI=1S/C12H22ClN5/c1-3-4-5-6-7-8-9-15-12-17-10(13)16-11(14-2)18-12/h3-9H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyLVAHKJKNIKJBFK-UHFFFAOYSA-N
MW271.80 g/mol
LogP3.34
Rot. Bonds9

About 6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine

6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine (PubChem CID 113336801) has the molecular formula C12H22ClN5 and a molecular weight of 271.80 g/mol. Its IUPAC name is 6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine
PubChem CID113336801
Molecular FormulaC12H22ClN5
Molecular Weight271.80 g/mol
Exact Mass271.16
IUPAC Name6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(Cl)nc(NC)n1
InChIInChI=1S/C12H22ClN5/c1-3-4-5-6-7-8-9-15-12-17-10(13)16-11(14-2)18-12/h3-9H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyLVAHKJKNIKJBFK-UHFFFAOYSA-N
XLogP3.34
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.80
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-[2-[4-chloro-6-(pentylamino)-1,3,5-triazin-2-yl]hydrazinyl]-N-pentyl-1,3,5-triazin-2-amine
CID 134109285
6-chloro-4-N-methyl-2-N-(7-methyloctyl)-1,3,5-triazine-2,4-diamine
CID 107818923
N-butyl-4,6-dichloro-1,3,5-triazin-2-amine
CID 139203727
6-chloro-2-N-(7-methyloctyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 107818966
5-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 107324197
6-chloro-4-N-ethyl-2-N-(7-methyloctyl)-1,3,5-triazine-2,4-diamine
CID 107818968
6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
CID 5124094
4-N-hexyl-6-N-methyl-2-N-(2-piperidin-1-ylethyl)-1,3,5-triazine-2,4,6-triamine
CID 167281303
2-N,4-N-didecyl-1,3,5-triazine-2,4,6-triamine
CID 68586329
[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
CID 158284929
6-chloro-2-N-(3-cyclopentylpropyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 106014974
22-chloro-4-N,13-N-didodecyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2,4,6(36),11(33),12,14,20,22,24(30)-nonaene-4,13-diamine
CID 101021286

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine (CID 113336801) is 6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine is CCCCCCCCNc1nc(Cl)nc(NC)n1.
What is the InChIKey of 6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine?
The InChIKey is LVAHKJKNIKJBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN5/c1-3-4-5-6-7-8-9-15-12-17-10(13)16-11(14-2)18-12/h3-9H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine has a molecular weight of 271.80 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 113336801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).