bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone

C31H32N2O3 — CID 139784246

IUPACbis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone
SMILESCC(C)c1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C(C)C)cc4)c(N)c3)cc2N)cc1
InChIInChI=1S/C31H32N2O3/c1-19(2)21-5-11-25(12-6-21)35-29-15-9-23(17-27(29)32)31(34)24-10-16-30(28(33)18-24)36-26-13-7-22(8-14-26)20(3)4/h5-20H,32-33H2,1-4H3
InChIKeyHGIWXXXTESYNEN-UHFFFAOYSA-N
MW480.61 g/mol
LogP7.91
Rot. Bonds8

About bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone

bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone (PubChem CID 139784246) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone.

Molecular Properties

Compound Namebis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone
PubChem CID139784246
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Namebis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone
SMILESCC(C)c1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C(C)C)cc4)c(N)c3)cc2N)cc1
InChIInChI=1S/C31H32N2O3/c1-19(2)21-5-11-25(12-6-21)35-29-15-9-23(17-27(29)32)31(34)24-10-16-30(28(33)18-24)36-26-13-7-22(8-14-26)20(3)4/h5-20H,32-33H2,1-4H3
InChIKeyHGIWXXXTESYNEN-UHFFFAOYSA-N
XLogP7.91
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-butan-2-ylphenoxy)benzamide
CID 107663745
5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline
CID 43448136
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
[3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone
CID 139806354
1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 63533562
4-(4-propan-2-ylphenoxy)benzamide
CID 142414866
5-amino-2-(4-propan-2-ylphenoxy)benzoic acid
CID 60988094
4,5-dimethoxy-2-(4-propan-2-ylphenoxy)aniline
CID 83005064
1-(3-amino-4-phenoxyphenyl)ethanone
CID 82128259
1-[4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 28524219
3-amino-4-(4-ethoxyphenoxy)benzamide
CID 43448507
5-amino-6-(4-propan-2-ylphenoxy)pyridine-3-carboxylic acid
CID 81438860

Frequently Asked Questions

What is the IUPAC name of bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone?
The IUPAC name of bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone (CID 139784246) is bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone.
What is the SMILES notation for bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone?
The canonical SMILES for bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone is CC(C)c1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C(C)C)cc4)c(N)c3)cc2N)cc1.
What is the InChIKey of bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone?
The InChIKey is HGIWXXXTESYNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-19(2)21-5-11-25(12-6-21)35-29-15-9-23(17-27(29)32)31(34)24-10-16-30(28(33)18-24)36-26-13-7-22(8-14-26)20(3)4/h5-20H,32-33H2,1-4H3.
What are the key properties of bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone?
bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone has a molecular weight of 480.61 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone is sourced from PubChem (CID 139784246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).