1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane

C13H21ClN4O — CID 63625824

IUPAC1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane
SMILESCCCOc1nc(Cl)nc(N2CCCC(C)CC2)n1
InChIInChI=1S/C13H21ClN4O/c1-3-9-19-13-16-11(14)15-12(17-13)18-7-4-5-10(2)6-8-18/h10H,3-9H2,1-2H3
InChIKeySHGBGYZWHFCYHE-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.94
Rot. Bonds4

About 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane

1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane (PubChem CID 63625824) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane.

Molecular Properties

Compound Name1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane
PubChem CID63625824
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane
SMILESCCCOc1nc(Cl)nc(N2CCCC(C)CC2)n1
InChIInChI=1S/C13H21ClN4O/c1-3-9-19-13-16-11(14)15-12(17-13)18-7-4-5-10(2)6-8-18/h10H,3-9H2,1-2H3
InChIKeySHGBGYZWHFCYHE-UHFFFAOYSA-N
XLogP2.94
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane?
The IUPAC name of 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane (CID 63625824) is 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane.
What is the SMILES notation for 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane?
The canonical SMILES for 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane is CCCOc1nc(Cl)nc(N2CCCC(C)CC2)n1.
What is the InChIKey of 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane?
The InChIKey is SHGBGYZWHFCYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-3-9-19-13-16-11(14)15-12(17-13)18-7-4-5-10(2)6-8-18/h10H,3-9H2,1-2H3.
What are the key properties of 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane?
1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane has a molecular weight of 284.79 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-4-methylazepane is sourced from PubChem (CID 63625824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).