N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine

C14H19ClN4 — CID 114177630

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine
SMILESCC(C)(C)C(CCCl)Nc1nnc2ccccc2n1
InChIInChI=1S/C14H19ClN4/c1-14(2,3)12(8-9-15)17-13-16-10-6-4-5-7-11(10)18-19-13/h4-7,12H,8-9H2,1-3H3,(H,16,17,19)
InChIKeyITZIXFCUIYRDMA-UHFFFAOYSA-N
MW278.79 g/mol
LogP3.48
Rot. Bonds4

About N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine

N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine (PubChem CID 114177630) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine
PubChem CID114177630
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine
SMILESCC(C)(C)C(CCCl)Nc1nnc2ccccc2n1
InChIInChI=1S/C14H19ClN4/c1-14(2,3)12(8-9-15)17-13-16-10-6-4-5-7-11(10)18-19-13/h4-7,12H,8-9H2,1-3H3,(H,16,17,19)
InChIKeyITZIXFCUIYRDMA-UHFFFAOYSA-N
XLogP3.48
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine (CID 114177630) is N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine is CC(C)(C)C(CCCl)Nc1nnc2ccccc2n1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine?
The InChIKey is ITZIXFCUIYRDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-14(2,3)12(8-9-15)17-13-16-10-6-4-5-7-11(10)18-19-13/h4-7,12H,8-9H2,1-3H3,(H,16,17,19).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine?
N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine has a molecular weight of 278.79 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 114177630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).