5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine

C13H17N3O2 — CID 91072472

IUPAC5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine
SMILESCCCCC=NOCc1ccc2oc(N)nc2c1
InChIInChI=1S/C13H17N3O2/c1-2-3-4-7-15-17-9-10-5-6-12-11(8-10)16-13(14)18-12/h5-8H,2-4,9H2,1H3,(H2,14,16)
InChIKeyPFEBXNBXTJWFTI-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.10
Rot. Bonds6

About 5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine

5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine (PubChem CID 91072472) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine
PubChem CID91072472
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine
SMILESCCCCC=NOCc1ccc2oc(N)nc2c1
InChIInChI=1S/C13H17N3O2/c1-2-3-4-7-15-17-9-10-5-6-12-11(8-10)16-13(14)18-12/h5-8H,2-4,9H2,1H3,(H2,14,16)
InChIKeyPFEBXNBXTJWFTI-UHFFFAOYSA-N
XLogP3.10
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-propyl-1,3-benzoxazol-2-amine
CID 62548389
3-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethylpropan-1-ol
CID 90787479
(Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid
CID 155758856
2-(pentoxymethyl)-1,3-benzoxazol-5-amine
CID 79972338
(5-butyl-1,3-benzoxazol-2-yl)hydrazine
CID 82230351
1-(2-amino-1,3-benzoxazol-5-yl)propan-1-one
CID 15750383
CID 89212359
CID 89212359
2-amino-1,3-benzoxazole-5-carbaldehyde
CID 75488501
5-(pentafluoro-λ6-sulfanyl)-1,3-benzoxazol-2-amine
CID 153313317
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
CID 19021147
[2-(methoxymethyl)-1,3-benzoxazol-5-yl]methanamine
CID 82357690

Frequently Asked Questions

What is the IUPAC name of 5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine (CID 91072472) is 5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine is CCCCC=NOCc1ccc2oc(N)nc2c1.
What is the InChIKey of 5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine?
The InChIKey is PFEBXNBXTJWFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-3-4-7-15-17-9-10-5-6-12-11(8-10)16-13(14)18-12/h5-8H,2-4,9H2,1H3,(H2,14,16).
What are the key properties of 5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine?
5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine has a molecular weight of 247.30 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(pentylideneamino)oxymethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 91072472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).