4-(1,3-benzoxazol-6-yloxymethyl)aniline

C14H12N2O2 — CID 117098377

IUPAC4-(1,3-benzoxazol-6-yloxymethyl)aniline
SMILESNc1ccc(COc2ccc3ncoc3c2)cc1
InChIInChI=1S/C14H12N2O2/c15-11-3-1-10(2-4-11)8-17-12-5-6-13-14(7-12)18-9-16-13/h1-7,9H,8,15H2
InChIKeyRKZGWGURLLPFQO-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.99
Rot. Bonds3

About 4-(1,3-benzoxazol-6-yloxymethyl)aniline

4-(1,3-benzoxazol-6-yloxymethyl)aniline (PubChem CID 117098377) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-6-yloxymethyl)aniline.

Molecular Properties

Compound Name4-(1,3-benzoxazol-6-yloxymethyl)aniline
PubChem CID117098377
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name4-(1,3-benzoxazol-6-yloxymethyl)aniline
SMILESNc1ccc(COc2ccc3ncoc3c2)cc1
InChIInChI=1S/C14H12N2O2/c15-11-3-1-10(2-4-11)8-17-12-5-6-13-14(7-12)18-9-16-13/h1-7,9H,8,15H2
InChIKeyRKZGWGURLLPFQO-UHFFFAOYSA-N
XLogP2.99
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline
CID 117098415
6-prop-2-ynoxy-1,3-benzoxazole
CID 117098389
1,3-benzoxazol-6-ylmethanamine
CID 55219292
2-(1,3-benzoxazol-6-yloxy)propan-1-amine
CID 117098364
6-(2,2-dimethylpropyl)-1,3-benzoxazole
CID 59139810
4-[(3-iodophenoxy)methyl]aniline
CID 43144814
4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
CID 117098351
6-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzoxazole
CID 175639874
4-phenylmethoxyaniline
CID 159966727
4-(phenoxymethyl)aniline
CID 12712561
3-(1,3-benzoxazol-5-yloxymethyl)benzoic acid
CID 117098204
4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline
CID 91678619

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-6-yloxymethyl)aniline?
The IUPAC name of 4-(1,3-benzoxazol-6-yloxymethyl)aniline (CID 117098377) is 4-(1,3-benzoxazol-6-yloxymethyl)aniline.
What is the SMILES notation for 4-(1,3-benzoxazol-6-yloxymethyl)aniline?
The canonical SMILES for 4-(1,3-benzoxazol-6-yloxymethyl)aniline is Nc1ccc(COc2ccc3ncoc3c2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-6-yloxymethyl)aniline?
The InChIKey is RKZGWGURLLPFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c15-11-3-1-10(2-4-11)8-17-12-5-6-13-14(7-12)18-9-16-13/h1-7,9H,8,15H2.
What are the key properties of 4-(1,3-benzoxazol-6-yloxymethyl)aniline?
4-(1,3-benzoxazol-6-yloxymethyl)aniline has a molecular weight of 240.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-6-yloxymethyl)aniline is sourced from PubChem (CID 117098377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).