5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline

C19H19ClN2O2 — CID 158703549

IUPAC5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline
SMILESNc1cc(-c2nc3cc(Cl)ccc3o2)ccc1CC1CCOCC1
InChIInChI=1S/C19H19ClN2O2/c20-15-3-4-18-17(11-15)22-19(24-18)14-2-1-13(16(21)10-14)9-12-5-7-23-8-6-12/h1-4,10-12H,5-9,21H2
InChIKeyIJFWITPQAZOQLY-UHFFFAOYSA-N
MW342.83 g/mol
LogP4.70
Rot. Bonds3

About 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline

5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline (PubChem CID 158703549) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline
PubChem CID158703549
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline
SMILESNc1cc(-c2nc3cc(Cl)ccc3o2)ccc1CC1CCOCC1
InChIInChI=1S/C19H19ClN2O2/c20-15-3-4-18-17(11-15)22-19(24-18)14-2-1-13(16(21)10-14)9-12-5-7-23-8-6-12/h1-4,10-12H,5-9,21H2
InChIKeyIJFWITPQAZOQLY-UHFFFAOYSA-N
XLogP4.70
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 158216841
5-chloro-2-[1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole
CID 67498577
2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole
CID 159730970
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
5-chloro-2-(cyclohexylmethyl)-1,3-benzoxazole
CID 10538608
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline
CID 91684457
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
2-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81433223
3-(5-chloro-1,3-benzoxazol-2-yl)naphthalen-2-amine
CID 28896820

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline?
The IUPAC name of 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline (CID 158703549) is 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline is Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1CC1CCOCC1.
What is the InChIKey of 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline?
The InChIKey is IJFWITPQAZOQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c20-15-3-4-18-17(11-15)22-19(24-18)14-2-1-13(16(21)10-14)9-12-5-7-23-8-6-12/h1-4,10-12H,5-9,21H2.
What are the key properties of 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline?
5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline has a molecular weight of 342.83 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 158703549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).