4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline

C27H20N4O2 — CID 1160387

IUPAC4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
SMILESNc1ccc(-c2nc3cc(Cc4ccc5oc(-c6ccc(N)cc6)nc5c4)ccc3o2)cc1
InChIInChI=1S/C27H20N4O2/c28-20-7-3-18(4-8-20)26-30-22-14-16(1-11-24(22)32-26)13-17-2-12-25-23(15-17)31-27(33-25)19-5-9-21(29)10-6-19/h1-12,14-15H,13,28-29H2
InChIKeyKFLYNILAXAHPJV-UHFFFAOYSA-N
MW432.48 g/mol
LogP6.06
Rot. Bonds4

About 4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline

4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline (PubChem CID 1160387) has the molecular formula C27H20N4O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
PubChem CID1160387
Molecular FormulaC27H20N4O2
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC Name4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
SMILESNc1ccc(-c2nc3cc(Cc4ccc5oc(-c6ccc(N)cc6)nc5c4)ccc3o2)cc1
InChIInChI=1S/C27H20N4O2/c28-20-7-3-18(4-8-20)26-30-22-14-16(1-11-24(22)32-26)13-17-2-12-25-23(15-17)31-27(33-25)19-5-9-21(29)10-6-19/h1-12,14-15H,13,28-29H2
InChIKeyKFLYNILAXAHPJV-UHFFFAOYSA-N
XLogP6.06
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline
CID 83949534
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]methanol
CID 83949668
4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658114
[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 82357703
2-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]ethanamine
CID 82304478
4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline
CID 91678619
5-(2,2-dimethylpropyl)-2-phenyl-1,3-benzoxazole
CID 129228304

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline?
The IUPAC name of 4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline (CID 1160387) is 4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline.
What is the SMILES notation for 4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline?
The canonical SMILES for 4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline is Nc1ccc(-c2nc3cc(Cc4ccc5oc(-c6ccc(N)cc6)nc5c4)ccc3o2)cc1.
What is the InChIKey of 4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline?
The InChIKey is KFLYNILAXAHPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2/c28-20-7-3-18(4-8-20)26-30-22-14-16(1-11-24(22)32-26)13-17-2-12-25-23(15-17)31-27(33-25)19-5-9-21(29)10-6-19/h1-12,14-15H,13,28-29H2.
What are the key properties of 4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline?
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline has a molecular weight of 432.48 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline is sourced from PubChem (CID 1160387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).