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

C16H26N2O — CID 82162240

IUPAC4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine
SMILESCCCCN1CC(CC)(CC)Oc2ccc(N)cc21
InChIInChI=1S/C16H26N2O/c1-4-7-10-18-12-16(5-2,6-3)19-15-9-8-13(17)11-14(15)18/h8-9,11H,4-7,10,12,17H2,1-3H3
InChIKeyMYQSGVOLSYPAMJ-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.83
Rot. Bonds5

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

4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine (PubChem CID 82162240) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine
PubChem CID82162240
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine
SMILESCCCCN1CC(CC)(CC)Oc2ccc(N)cc21
InChIInChI=1S/C16H26N2O/c1-4-7-10-18-12-16(5-2,6-3)19-15-9-8-13(17)11-14(15)18/h8-9,11H,4-7,10,12,17H2,1-3H3
InChIKeyMYQSGVOLSYPAMJ-UHFFFAOYSA-N
XLogP3.83
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine?
The IUPAC name of 4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine (CID 82162240) is 4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine.
What is the SMILES notation for 4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine?
The canonical SMILES for 4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine is CCCCN1CC(CC)(CC)Oc2ccc(N)cc21.
What is the InChIKey of 4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine?
The InChIKey is MYQSGVOLSYPAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-4-7-10-18-12-16(5-2,6-3)19-15-9-8-13(17)11-14(15)18/h8-9,11H,4-7,10,12,17H2,1-3H3.
What are the key properties of 4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine?
4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine has a molecular weight of 262.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine is sourced from PubChem (CID 82162240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).