5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine

C23H21BrN2O3 — CID 126700631

IUPAC5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C23H21BrN2O3/c1-27-19-8-3-16(4-9-19)14-26(15-17-5-10-20(28-2)11-6-17)23-25-21-13-18(24)7-12-22(21)29-23/h3-13H,14-15H2,1-2H3
InChIKeyPWPQCQIITVLKQQ-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.81
Rot. Bonds7

About 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine

5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine (PubChem CID 126700631) has the molecular formula C23H21BrN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine
PubChem CID126700631
Molecular FormulaC23H21BrN2O3
Molecular Weight453.34 g/mol
Exact Mass452.07
IUPAC Name5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C23H21BrN2O3/c1-27-19-8-3-16(4-9-19)14-26(15-17-5-10-20(28-2)11-6-17)23-25-21-13-18(24)7-12-22(21)29-23/h3-13H,14-15H2,1-2H3
InChIKeyPWPQCQIITVLKQQ-UHFFFAOYSA-N
XLogP5.81
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine (CID 126700631) is 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc3cc(Br)ccc3o2)cc1.
What is the InChIKey of 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is PWPQCQIITVLKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3/c1-27-19-8-3-16(4-9-19)14-26(15-17-5-10-20(28-2)11-6-17)23-25-21-13-18(24)7-12-22(21)29-23/h3-13H,14-15H2,1-2H3.
What are the key properties of 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine?
5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 453.34 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 126700631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).