6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one

C16H24N2O2 — CID 82025924

IUPAC6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
SMILESCCCCCN1C(=O)COc2ccc(C(N)CC)cc21
InChIInChI=1S/C16H24N2O2/c1-3-5-6-9-18-14-10-12(13(17)4-2)7-8-15(14)20-11-16(18)19/h7-8,10,13H,3-6,9,11,17H2,1-2H3
InChIKeySDAKMSQOVWKGFM-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.01
Rot. Bonds6

About 6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one

6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one (PubChem CID 82025924) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
PubChem CID82025924
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
SMILESCCCCCN1C(=O)COc2ccc(C(N)CC)cc21
InChIInChI=1S/C16H24N2O2/c1-3-5-6-9-18-14-10-12(13(17)4-2)7-8-15(14)20-11-16(18)19/h7-8,10,13H,3-6,9,11,17H2,1-2H3
InChIKeySDAKMSQOVWKGFM-UHFFFAOYSA-N
XLogP3.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.01
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-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394
6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one
CID 82028356
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100046
6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 82028450
7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82496313
6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one
CID 82028432
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
4-heptyl-7-iodo-1,4-benzoxazin-3-one
CID 79785529

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one (CID 82025924) is 6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one is CCCCCN1C(=O)COc2ccc(C(N)CC)cc21.
What is the InChIKey of 6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one?
The InChIKey is SDAKMSQOVWKGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-5-6-9-18-14-10-12(13(17)4-2)7-8-15(14)20-11-16(18)19/h7-8,10,13H,3-6,9,11,17H2,1-2H3.
What are the key properties of 6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one?
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one has a molecular weight of 276.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82025924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).