4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C8H14ClN5O — CID 14341532

IUPAC4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(NCCCl)nc(N(C)C)n1
InChIInChI=1S/C8H14ClN5O/c1-14(2)7-11-6(10-5-4-9)12-8(13-7)15-3/h4-5H2,1-3H3,(H,10,11,12,13)
InChIKeyXPZCPOKVKIHBFN-UHFFFAOYSA-N
MW231.69 g/mol
LogP0.60
Rot. Bonds5

About 4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 14341532) has the molecular formula C8H14ClN5O and a molecular weight of 231.69 g/mol. Its IUPAC name is 4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID14341532
Molecular FormulaC8H14ClN5O
Molecular Weight231.69 g/mol
Exact Mass231.09
IUPAC Name4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(NCCCl)nc(N(C)C)n1
InChIInChI=1S/C8H14ClN5O/c1-14(2)7-11-6(10-5-4-9)12-8(13-7)15-3/h4-5H2,1-3H3,(H,10,11,12,13)
InChIKeyXPZCPOKVKIHBFN-UHFFFAOYSA-N
XLogP0.60
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N,2-N-dimethyl-6-propoxy-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80766033
N-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]acetamide
CID 766782
6-methoxy-2-N-methyl-2-N-(3-methylbutan-2-yl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80793517
N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N',N'-dimethylbutane-1,4-diamine
CID 62862123
2-[[4-(dimethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanol
CID 67172901
6-methoxy-2-N-methyl-2-N-(4-methylpentan-2-yl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80810740
2-N,2-N-dimethyl-6-phenoxy-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80869615
6-[2-(diethylamino)ethoxy]-2-N,2-N-dimethyl-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80879311
3-[[4-(dimethylamino)-6-(propylamino)-1,3,5-triazin-2-yl]oxy]propan-1-ol
CID 80867642
6-chloro-4-N-(2,2-dimethoxyethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 106197149
6-methoxy-2-N-methyl-2-N-(2-methylphenyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80795943
2-[[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]-methylamino]ethanol
CID 80771509

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 14341532) is 4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is COc1nc(NCCCl)nc(N(C)C)n1.
What is the InChIKey of 4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XPZCPOKVKIHBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN5O/c1-14(2)7-11-6(10-5-4-9)12-8(13-7)15-3/h4-5H2,1-3H3,(H,10,11,12,13).
What are the key properties of 4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 231.69 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloroethyl)-6-methoxy-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14341532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).