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

C12H17N5 — CID 103205232

IUPAC3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine
SMILESCC(CN)C(C)Nc1nnc2ccccc2n1
InChIInChI=1S/C12H17N5/c1-8(7-13)9(2)14-12-15-10-5-3-4-6-11(10)16-17-12/h3-6,8-9H,7,13H2,1-2H3,(H,14,15,17)
InChIKeyLOANRUHRZBAYOQ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.42
Rot. Bonds4

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

3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine (PubChem CID 103205232) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine
PubChem CID103205232
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine
SMILESCC(CN)C(C)Nc1nnc2ccccc2n1
InChIInChI=1S/C12H17N5/c1-8(7-13)9(2)14-12-15-10-5-3-4-6-11(10)16-17-12/h3-6,8-9H,7,13H2,1-2H3,(H,14,15,17)
InChIKeyLOANRUHRZBAYOQ-UHFFFAOYSA-N
XLogP1.42
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103204067
N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103205096
N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine
CID 103203877
3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine
CID 106357864
N-(2,3-dimethylbutyl)-1,2,4-benzotriazin-3-amine
CID 103204337
N-[1-(4-aminophenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 103204777
3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine
CID 106154714
N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103204497
N-hexan-3-yl-1,2,4-benzotriazin-3-amine
CID 103204245
N-[1-(2-chlorophenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 103204195
2-(1,2,4-benzotriazin-3-ylamino)-N,N-diethylpropanamide
CID 103204462
2-(1,2,4-benzotriazin-3-ylamino)butanoic acid
CID 103203706

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine (CID 103205232) is 3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine is CC(CN)C(C)Nc1nnc2ccccc2n1.
What is the InChIKey of 3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine?
The InChIKey is LOANRUHRZBAYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-8(7-13)9(2)14-12-15-10-5-3-4-6-11(10)16-17-12/h3-6,8-9H,7,13H2,1-2H3,(H,14,15,17).
What are the key properties of 3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine?
3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine is sourced from PubChem (CID 103205232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).