6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine

C12H22ClN5O — CID 80819261

IUPAC6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Cl)nc(NCCOCCC(C)C)n1
InChIInChI=1S/C12H22ClN5O/c1-4-14-11-16-10(13)17-12(18-11)15-6-8-19-7-5-9(2)3/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyJTMAJETUQHKHHG-UHFFFAOYSA-N
MW287.80 g/mol
LogP2.43
Rot. Bonds9

About 6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine

6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 80819261) has the molecular formula C12H22ClN5O and a molecular weight of 287.80 g/mol. Its IUPAC name is 6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID80819261
Molecular FormulaC12H22ClN5O
Molecular Weight287.80 g/mol
Exact Mass287.15
IUPAC Name6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Cl)nc(NCCOCCC(C)C)n1
InChIInChI=1S/C12H22ClN5O/c1-4-14-11-16-10(13)17-12(18-11)15-6-8-19-7-5-9(2)3/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyJTMAJETUQHKHHG-UHFFFAOYSA-N
XLogP2.43
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.80
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine
CID 80819787
6-chloro-4-N-ethyl-2-N-(7-methyloctyl)-1,3,5-triazine-2,4-diamine
CID 107818968
6-chloro-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 154289566
6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 19377260
6-chloro-2-N,4-N-diethyl-(1,3,5-15N3)1,3,5-triazine-2,4-diamine
CID 91927796
6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 5216
6-chloro-2-N-(2-ethoxyethyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80792148
4-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-1-methoxybutan-2-ol
CID 106248811
butane;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 87719227
2-N-ethyl-6-N-[2-(3-methylbutoxy)ethyl]pyridine-2,6-diamine
CID 80820194
6-chloro-2-N-(7-methyloctyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 107818966
2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate
CID 21434514

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine (CID 80819261) is 6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine is CCNc1nc(Cl)nc(NCCOCCC(C)C)n1.
What is the InChIKey of 6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JTMAJETUQHKHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN5O/c1-4-14-11-16-10(13)17-12(18-11)15-6-8-19-7-5-9(2)3/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 287.80 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-ethyl-2-N-[2-(3-methylbutoxy)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80819261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).