4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine

C15H28ClN5 — CID 139072623

IUPAC4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine
SMILESCCCCNc1nc(Cl)nc(NC(C)(C)CC(C)(C)C)n1
InChIInChI=1S/C15H28ClN5/c1-7-8-9-17-12-18-11(16)19-13(20-12)21-15(5,6)10-14(2,3)4/h7-10H2,1-6H3,(H2,17,18,19,20,21)
InChIKeyOBBYSHBUKMTYEV-UHFFFAOYSA-N
MW313.88 g/mol
LogP4.36
Rot. Bonds7

About 4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine

4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 139072623) has the molecular formula C15H28ClN5 and a molecular weight of 313.88 g/mol. Its IUPAC name is 4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine
PubChem CID139072623
Molecular FormulaC15H28ClN5
Molecular Weight313.88 g/mol
Exact Mass313.20
IUPAC Name4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine
SMILESCCCCNc1nc(Cl)nc(NC(C)(C)CC(C)(C)C)n1
InChIInChI=1S/C15H28ClN5/c1-7-8-9-17-12-18-11(16)19-13(20-12)21-15(5,6)10-14(2,3)4/h7-10H2,1-6H3,(H2,17,18,19,20,21)
InChIKeyOBBYSHBUKMTYEV-UHFFFAOYSA-N
XLogP4.36
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.88
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine (CID 139072623) is 4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine is CCCCNc1nc(Cl)nc(NC(C)(C)CC(C)(C)C)n1.
What is the InChIKey of 4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is OBBYSHBUKMTYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClN5/c1-7-8-9-17-12-18-11(16)19-13(20-12)21-15(5,6)10-14(2,3)4/h7-10H2,1-6H3,(H2,17,18,19,20,21).
What are the key properties of 4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine?
4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 313.88 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-chloro-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 139072623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).