4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline

C18H20BrNO3 — CID 69262614

IUPAC4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline
SMILESCOc1ccc(Cc2cc(Br)c(OC3CCOC3)cc2N)cc1
InChIInChI=1S/C18H20BrNO3/c1-21-14-4-2-12(3-5-14)8-13-9-16(19)18(10-17(13)20)23-15-6-7-22-11-15/h2-5,9-10,15H,6-8,11,20H2,1H3
InChIKeySPBVSLWMBBARJH-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.80
Rot. Bonds5

About 4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline

4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline (PubChem CID 69262614) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline.

Molecular Properties

Compound Name4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline
PubChem CID69262614
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline
SMILESCOc1ccc(Cc2cc(Br)c(OC3CCOC3)cc2N)cc1
InChIInChI=1S/C18H20BrNO3/c1-21-14-4-2-12(3-5-14)8-13-9-16(19)18(10-17(13)20)23-15-6-7-22-11-15/h2-5,9-10,15H,6-8,11,20H2,1H3
InChIKeySPBVSLWMBBARJH-UHFFFAOYSA-N
XLogP3.80
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline?
The IUPAC name of 4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline (CID 69262614) is 4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline.
What is the SMILES notation for 4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline?
The canonical SMILES for 4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline is COc1ccc(Cc2cc(Br)c(OC3CCOC3)cc2N)cc1.
What is the InChIKey of 4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline?
The InChIKey is SPBVSLWMBBARJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-21-14-4-2-12(3-5-14)8-13-9-16(19)18(10-17(13)20)23-15-6-7-22-11-15/h2-5,9-10,15H,6-8,11,20H2,1H3.
What are the key properties of 4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline?
4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline has a molecular weight of 378.27 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline is sourced from PubChem (CID 69262614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).