2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine

C18H30N2O — CID 82162242

IUPAC2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine
SMILESCCCCCCN1CC(CC)(CC)Oc2ccc(N)cc21
InChIInChI=1S/C18H30N2O/c1-4-7-8-9-12-20-14-18(5-2,6-3)21-17-11-10-15(19)13-16(17)20/h10-11,13H,4-9,12,14,19H2,1-3H3
InChIKeyZFXKXYUELGEXRJ-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.61
Rot. Bonds7

About 2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine

2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine (PubChem CID 82162242) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine
PubChem CID82162242
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine
SMILESCCCCCCN1CC(CC)(CC)Oc2ccc(N)cc21
InChIInChI=1S/C18H30N2O/c1-4-7-8-9-12-20-14-18(5-2,6-3)21-17-11-10-15(19)13-16(17)20/h10-11,13H,4-9,12,14,19H2,1-3H3
InChIKeyZFXKXYUELGEXRJ-UHFFFAOYSA-N
XLogP4.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine?
The IUPAC name of 2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine (CID 82162242) is 2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine.
What is the SMILES notation for 2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine?
The canonical SMILES for 2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine is CCCCCCN1CC(CC)(CC)Oc2ccc(N)cc21.
What is the InChIKey of 2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine?
The InChIKey is ZFXKXYUELGEXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-7-8-9-12-20-14-18(5-2,6-3)21-17-11-10-15(19)13-16(17)20/h10-11,13H,4-9,12,14,19H2,1-3H3.
What are the key properties of 2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine?
2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine has a molecular weight of 290.45 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine is sourced from PubChem (CID 82162242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).