4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one

C15H22N2O2 — CID 82162476

IUPAC4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccccc2N(CCCN)C1=O
InChIInChI=1S/C15H22N2O2/c1-3-15(4-2)14(18)17(11-7-10-16)12-8-5-6-9-13(12)19-15/h5-6,8-9H,3-4,7,10-11,16H2,1-2H3
InChIKeyYUDIKZYQQFFYBR-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.32
Rot. Bonds5

About 4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one

4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one (PubChem CID 82162476) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one
PubChem CID82162476
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccccc2N(CCCN)C1=O
InChIInChI=1S/C15H22N2O2/c1-3-15(4-2)14(18)17(11-7-10-16)12-8-5-6-9-13(12)19-15/h5-6,8-9H,3-4,7,10-11,16H2,1-2H3
InChIKeyYUDIKZYQQFFYBR-UHFFFAOYSA-N
XLogP2.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one (CID 82162476) is 4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one is CCC1(CC)Oc2ccccc2N(CCCN)C1=O.
What is the InChIKey of 4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
The InChIKey is YUDIKZYQQFFYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-15(4-2)14(18)17(11-7-10-16)12-8-5-6-9-13(12)19-15/h5-6,8-9H,3-4,7,10-11,16H2,1-2H3.
What are the key properties of 4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82162476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).