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

C14H21N5 — CID 106357864

IUPAC3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine
SMILESCC(C)(C)C(CCN)Nc1nnc2ccccc2n1
InChIInChI=1S/C14H21N5/c1-14(2,3)12(8-9-15)17-13-16-10-6-4-5-7-11(10)18-19-13/h4-7,12H,8-9,15H2,1-3H3,(H,16,17,19)
InChIKeyWHMMBGXKYUDNFU-UHFFFAOYSA-N
MW259.36 g/mol
LogP2.20
Rot. Bonds4

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

3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine (PubChem CID 106357864) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine
PubChem CID106357864
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine
SMILESCC(C)(C)C(CCN)Nc1nnc2ccccc2n1
InChIInChI=1S/C14H21N5/c1-14(2,3)12(8-9-15)17-13-16-10-6-4-5-7-11(10)18-19-13/h4-7,12H,8-9,15H2,1-3H3,(H,16,17,19)
InChIKeyWHMMBGXKYUDNFU-UHFFFAOYSA-N
XLogP2.20
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine?
The IUPAC name of 3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine (CID 106357864) is 3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine.
What is the SMILES notation for 3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine?
The canonical SMILES for 3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine is CC(C)(C)C(CCN)Nc1nnc2ccccc2n1.
What is the InChIKey of 3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine?
The InChIKey is WHMMBGXKYUDNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-14(2,3)12(8-9-15)17-13-16-10-6-4-5-7-11(10)18-19-13/h4-7,12H,8-9,15H2,1-3H3,(H,16,17,19).
What are the key properties of 3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine?
3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine has a molecular weight of 259.36 g/mol, XLogP of 2.20, 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)-4,4-dimethylpentane-1,3-diamine is sourced from PubChem (CID 106357864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).