(4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone

C21H27NO2 — CID 82263950

IUPAC(4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1ccc(C(=O)c2ccc(N)cc2)cc1C(C)(C)C
InChIInChI=1S/C21H27NO2/c1-14(2)13-24-19-11-8-16(12-18(19)21(3,4)5)20(23)15-6-9-17(22)10-7-15/h6-12,14H,13,22H2,1-5H3
InChIKeyQVWUDNAKLMVELI-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.83
Rot. Bonds5

About (4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone

(4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone (PubChem CID 82263950) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone
PubChem CID82263950
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1ccc(C(=O)c2ccc(N)cc2)cc1C(C)(C)C
InChIInChI=1S/C21H27NO2/c1-14(2)13-24-19-11-8-16(12-18(19)21(3,4)5)20(23)15-6-9-17(22)10-7-15/h6-12,14H,13,22H2,1-5H3
InChIKeyQVWUDNAKLMVELI-UHFFFAOYSA-N
XLogP4.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid
CID 83958249
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one
CID 83934538
1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]propan-1-amine
CID 82263941
3-tert-butyl-4-(2-methylpropoxy)benzonitrile
CID 82263936
2-methylpropyl 4-aminobenzoate
CID 23616374
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
N'-hydroxy-4-(2-methylpropoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468067
3-ethyl-4-(2-methylpropoxy)aniline
CID 146676297
bis(3-tert-butyl-4-hydroxyphenyl)methanone
CID 57066598
4-(2-methylpropoxy)benzene-1,3-dicarboxamide
CID 162371646
2,4-diamino-1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]butan-1-ol
CID 83934562

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of (4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone (CID 82263950) is (4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for (4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for (4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone is CC(C)COc1ccc(C(=O)c2ccc(N)cc2)cc1C(C)(C)C.
What is the InChIKey of (4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone?
The InChIKey is QVWUDNAKLMVELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-14(2)13-24-19-11-8-16(12-18(19)21(3,4)5)20(23)15-6-9-17(22)10-7-15/h6-12,14H,13,22H2,1-5H3.
What are the key properties of (4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone?
(4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone has a molecular weight of 325.45 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 82263950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).