N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine

C16H24N2O — CID 71658691

IUPACN-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine
SMILESCC(C)(C)CC(C)(C)NC1=NCc2ccccc2O1
InChIInChI=1S/C16H24N2O/c1-15(2,3)11-16(4,5)18-14-17-10-12-8-6-7-9-13(12)19-14/h6-9H,10-11H2,1-5H3,(H,17,18)
InChIKeyKDLABEDGWJSJLU-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.74
Rot. Bonds2

About N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine

N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine (PubChem CID 71658691) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine.

Molecular Properties

Compound NameN-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine
PubChem CID71658691
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC NameN-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine
SMILESCC(C)(C)CC(C)(C)NC1=NCc2ccccc2O1
InChIInChI=1S/C16H24N2O/c1-15(2,3)11-16(4,5)18-14-17-10-12-8-6-7-9-13(12)19-14/h6-9H,10-11H2,1-5H3,(H,17,18)
InChIKeyKDLABEDGWJSJLU-UHFFFAOYSA-N
XLogP3.74
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine?
The IUPAC name of N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine (CID 71658691) is N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine.
What is the SMILES notation for N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine?
The canonical SMILES for N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine is CC(C)(C)CC(C)(C)NC1=NCc2ccccc2O1.
What is the InChIKey of N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine?
The InChIKey is KDLABEDGWJSJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-15(2,3)11-16(4,5)18-14-17-10-12-8-6-7-9-13(12)19-14/h6-9H,10-11H2,1-5H3,(H,17,18).
What are the key properties of N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine?
N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine has a molecular weight of 260.38 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine is sourced from PubChem (CID 71658691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).