N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine

C13H19N5 — CID 103205220

IUPACN-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine
SMILESCCC(CCN)CNc1nnc2ccccc2n1
InChIInChI=1S/C13H19N5/c1-2-10(7-8-14)9-15-13-16-11-5-3-4-6-12(11)17-18-13/h3-6,10H,2,7-9,14H2,1H3,(H,15,16,18)
InChIKeyNSOKEERGBYJEPX-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.81
Rot. Bonds6

About N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine

N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine (PubChem CID 103205220) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine
PubChem CID103205220
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC NameN-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine
SMILESCCC(CCN)CNc1nnc2ccccc2n1
InChIInChI=1S/C13H19N5/c1-2-10(7-8-14)9-15-13-16-11-5-3-4-6-12(11)17-18-13/h3-6,10H,2,7-9,14H2,1H3,(H,15,16,18)
InChIKeyNSOKEERGBYJEPX-UHFFFAOYSA-N
XLogP1.81
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine?
The IUPAC name of N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine (CID 103205220) is N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine.
What is the SMILES notation for N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine?
The canonical SMILES for N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine is CCC(CCN)CNc1nnc2ccccc2n1.
What is the InChIKey of N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine?
The InChIKey is NSOKEERGBYJEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-2-10(7-8-14)9-15-13-16-11-5-3-4-6-12(11)17-18-13/h3-6,10H,2,7-9,14H2,1H3,(H,15,16,18).
What are the key properties of N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine?
N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine has a molecular weight of 245.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine is sourced from PubChem (CID 103205220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).