4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline

C16H16N2O2 — CID 102696265

IUPAC4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline
SMILESCOc1ccc2nc(CCc3ccc(N)cc3)oc2c1
InChIInChI=1S/C16H16N2O2/c1-19-13-7-8-14-15(10-13)20-16(18-14)9-4-11-2-5-12(17)6-3-11/h2-3,5-8,10H,4,9,17H2,1H3
InChIKeyBHDUKPFDYMNPQB-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.20
Rot. Bonds4

About 4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline

4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline (PubChem CID 102696265) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline
PubChem CID102696265
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline
SMILESCOc1ccc2nc(CCc3ccc(N)cc3)oc2c1
InChIInChI=1S/C16H16N2O2/c1-19-13-7-8-14-15(10-13)20-16(18-14)9-4-11-2-5-12(17)6-3-11/h2-3,5-8,10H,4,9,17H2,1H3
InChIKeyBHDUKPFDYMNPQB-UHFFFAOYSA-N
XLogP3.20
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.20
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

(6-methoxy-1,3-benzoxazol-2-yl)methanol
CID 130837155
N-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]propan-2-amine
CID 102696419
2-[(6-methoxy-1,3-benzoxazol-2-yl)methyl]aniline
CID 102696273
N-[(6-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 102696307
N-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]-4-methylaniline
CID 102696512
4-[2-(2,4-dimethoxyphenyl)ethyl]aniline
CID 14256033
2-hexyl-5-methoxy-1,3-benzoxazole
CID 11276348
4-amino-N-(6-methoxy-1,3-benzoxazol-2-yl)benzenesulfonamide
CID 165355582
6-methyl-2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 656381
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline
CID 81434208
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427
4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline
CID 117098415

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline?
The IUPAC name of 4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline (CID 102696265) is 4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline is COc1ccc2nc(CCc3ccc(N)cc3)oc2c1.
What is the InChIKey of 4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline?
The InChIKey is BHDUKPFDYMNPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-19-13-7-8-14-15(10-13)20-16(18-14)9-4-11-2-5-12(17)6-3-11/h2-3,5-8,10H,4,9,17H2,1H3.
What are the key properties of 4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline?
4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline has a molecular weight of 268.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline is sourced from PubChem (CID 102696265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).