2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine

C16H26N2O — CID 82162230

IUPAC2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine
SMILESCCC1(CC)CN(CC(C)C)c2ccc(N)cc2O1
InChIInChI=1S/C16H26N2O/c1-5-16(6-2)11-18(10-12(3)4)14-8-7-13(17)9-15(14)19-16/h7-9,12H,5-6,10-11,17H2,1-4H3
InChIKeyLKWBLOOHZWGCPD-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.68
Rot. Bonds4

About 2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine

2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine (PubChem CID 82162230) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine
PubChem CID82162230
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine
SMILESCCC1(CC)CN(CC(C)C)c2ccc(N)cc2O1
InChIInChI=1S/C16H26N2O/c1-5-16(6-2)11-18(10-12(3)4)14-8-7-13(17)9-15(14)19-16/h7-9,12H,5-6,10-11,17H2,1-4H3
InChIKeyLKWBLOOHZWGCPD-UHFFFAOYSA-N
XLogP3.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine?
The IUPAC name of 2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine (CID 82162230) is 2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine.
What is the SMILES notation for 2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine?
The canonical SMILES for 2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine is CCC1(CC)CN(CC(C)C)c2ccc(N)cc2O1.
What is the InChIKey of 2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine?
The InChIKey is LKWBLOOHZWGCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-5-16(6-2)11-18(10-12(3)4)14-8-7-13(17)9-15(14)19-16/h7-9,12H,5-6,10-11,17H2,1-4H3.
What are the key properties of 2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine?
2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine has a molecular weight of 262.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine is sourced from PubChem (CID 82162230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).