6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one

C18H28N2O2 — CID 82339815

IUPAC6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2ccc(CCCCN)cc2N(C(C)C)C1=O
InChIInChI=1S/C18H28N2O2/c1-12(2)17-18(21)20(13(3)4)15-11-14(7-5-6-10-19)8-9-16(15)22-17/h8-9,11-13,17H,5-7,10,19H2,1-4H3
InChIKeyMFNWDHBVSYPHFF-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.13
Rot. Bonds6

About 6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one

6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 82339815) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
PubChem CID82339815
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2ccc(CCCCN)cc2N(C(C)C)C1=O
InChIInChI=1S/C18H28N2O2/c1-12(2)17-18(21)20(13(3)4)15-11-14(7-5-6-10-19)8-9-16(15)22-17/h8-9,11-13,17H,5-7,10,19H2,1-4H3
InChIKeyMFNWDHBVSYPHFF-UHFFFAOYSA-N
XLogP3.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82339705
4-(1-aminopropan-2-yl)-6-chloro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82143010
4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one
CID 82142447
6-(3-aminopropyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82339879
6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339964
6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339789
3-(4-ethyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-amine
CID 82340510
6-(2-aminoethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339533
2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid
CID 82025550
2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 82142631
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340594
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340817

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one (CID 82339815) is 6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one is CC(C)C1Oc2ccc(CCCCN)cc2N(C(C)C)C1=O.
What is the InChIKey of 6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is MFNWDHBVSYPHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-12(2)17-18(21)20(13(3)4)15-11-14(7-5-6-10-19)8-9-16(15)22-17/h8-9,11-13,17H,5-7,10,19H2,1-4H3.
What are the key properties of 6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one?
6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 304.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).