4-(1,2-benzoxazol-3-ylamino)butanal

C11H12N2O2 — CID 18378943

IUPAC4-(1,2-benzoxazol-3-ylamino)butanal
SMILESO=CCCCNc1noc2ccccc12
InChIInChI=1S/C11H12N2O2/c14-8-4-3-7-12-11-9-5-1-2-6-10(9)15-13-11/h1-2,5-6,8H,3-4,7H2,(H,12,13)
InChIKeyHCYYNOMHOYLQRD-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.22
Rot. Bonds5

About 4-(1,2-benzoxazol-3-ylamino)butanal

4-(1,2-benzoxazol-3-ylamino)butanal (PubChem CID 18378943) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-ylamino)butanal.

Molecular Properties

Compound Name4-(1,2-benzoxazol-3-ylamino)butanal
PubChem CID18378943
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name4-(1,2-benzoxazol-3-ylamino)butanal
SMILESO=CCCCNc1noc2ccccc12
InChIInChI=1S/C11H12N2O2/c14-8-4-3-7-12-11-9-5-1-2-6-10(9)15-13-11/h1-2,5-6,8H,3-4,7H2,(H,12,13)
InChIKeyHCYYNOMHOYLQRD-UHFFFAOYSA-N
XLogP2.22
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1,2-benzoxazol-3-ylamino)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,2-benzoxazol-3-yl)propane-1-sulfonamide
CID 175392982
2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid
CID 114265510
N-(2-aminoethoxy)-1,2-benzoxazol-3-amine
CID 18696093
2-(1,2-benzoxazol-3-ylamino)-2,3-dimethylbutanamide
CID 112738273
N-(1-chloropropan-2-yl)-1,2-benzoxazol-3-amine
CID 130501912
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449
N-(1,2-benzoxazol-3-yl)-2,3-difluorobenzamide
CID 11988661
N-(1,2-benzoxazol-3-yl)thiophene-2-carboxamide
CID 11989434
6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine
CID 152669842
2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate
CID 174624892
N-(1,2-benzoxazol-3-yl)-2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 169215787
N'-(6-fluoro-1,2-benzoxazol-3-yl)ethane-1,2-diamine
CID 84665921

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzoxazol-3-ylamino)butanal?
The IUPAC name of 4-(1,2-benzoxazol-3-ylamino)butanal (CID 18378943) is 4-(1,2-benzoxazol-3-ylamino)butanal.
What is the SMILES notation for 4-(1,2-benzoxazol-3-ylamino)butanal?
The canonical SMILES for 4-(1,2-benzoxazol-3-ylamino)butanal is O=CCCCNc1noc2ccccc12.
What is the InChIKey of 4-(1,2-benzoxazol-3-ylamino)butanal?
The InChIKey is HCYYNOMHOYLQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c14-8-4-3-7-12-11-9-5-1-2-6-10(9)15-13-11/h1-2,5-6,8H,3-4,7H2,(H,12,13).
What are the key properties of 4-(1,2-benzoxazol-3-ylamino)butanal?
4-(1,2-benzoxazol-3-ylamino)butanal has a molecular weight of 204.23 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzoxazol-3-ylamino)butanal is sourced from PubChem (CID 18378943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).