6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one

C17H26N2O2 — CID 65447465

IUPAC6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCCCCCCCCC(N)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C17H26N2O2/c1-3-4-5-6-7-8-9-14(18)13-10-11-15-16(12-13)21-17(20)19(15)2/h10-12,14H,3-9,18H2,1-2H3
InChIKeyPACCSJAYFBYFDB-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.88
Rot. Bonds8

About 6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one

6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 65447465) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID65447465
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCCCCCCCCC(N)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C17H26N2O2/c1-3-4-5-6-7-8-9-14(18)13-10-11-15-16(12-13)21-17(20)19(15)2/h10-12,14H,3-9,18H2,1-2H3
InChIKeyPACCSJAYFBYFDB-UHFFFAOYSA-N
XLogP3.88
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116940059
5-(1-aminohexyl)-1,3-dimethylbenzimidazol-2-one
CID 62300256
6-(1-amino-3-cyclohexylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62273475
2-[2-amino-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethoxy]acetamide
CID 55054065
6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
CID 82758221
6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one
CID 82987811
6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one
CID 63444181
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one
CID 55197474
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116948451
methyl 4-amino-4-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)butanoate
CID 62298655

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one (CID 65447465) is 6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one is CCCCCCCCC(N)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is PACCSJAYFBYFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-4-5-6-7-8-9-14(18)13-10-11-15-16(12-13)21-17(20)19(15)2/h10-12,14H,3-9,18H2,1-2H3.
What are the key properties of 6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one?
6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 290.41 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 65447465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).