1-(2-amino-5-tert-butylphenyl)-2-phenylethanone

C18H21NO — CID 83988014

IUPAC1-(2-amino-5-tert-butylphenyl)-2-phenylethanone
SMILESCC(C)(C)c1ccc(N)c(C(=O)Cc2ccccc2)c1
InChIInChI=1S/C18H21NO/c1-18(2,3)14-9-10-16(19)15(12-14)17(20)11-13-7-5-4-6-8-13/h4-10,12H,11,19H2,1-3H3
InChIKeyJPCTUCMWXNZYNV-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.99
Rot. Bonds3

About 1-(2-amino-5-tert-butylphenyl)-2-phenylethanone

1-(2-amino-5-tert-butylphenyl)-2-phenylethanone (PubChem CID 83988014) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-(2-amino-5-tert-butylphenyl)-2-phenylethanone.

Molecular Properties

Compound Name1-(2-amino-5-tert-butylphenyl)-2-phenylethanone
PubChem CID83988014
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name1-(2-amino-5-tert-butylphenyl)-2-phenylethanone
SMILESCC(C)(C)c1ccc(N)c(C(=O)Cc2ccccc2)c1
InChIInChI=1S/C18H21NO/c1-18(2,3)14-9-10-16(19)15(12-14)17(20)11-13-7-5-4-6-8-13/h4-10,12H,11,19H2,1-3H3
InChIKeyJPCTUCMWXNZYNV-UHFFFAOYSA-N
XLogP3.99
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-tert-butylphenyl)-2-phenylethanone?
The IUPAC name of 1-(2-amino-5-tert-butylphenyl)-2-phenylethanone (CID 83988014) is 1-(2-amino-5-tert-butylphenyl)-2-phenylethanone.
What is the SMILES notation for 1-(2-amino-5-tert-butylphenyl)-2-phenylethanone?
The canonical SMILES for 1-(2-amino-5-tert-butylphenyl)-2-phenylethanone is CC(C)(C)c1ccc(N)c(C(=O)Cc2ccccc2)c1.
What is the InChIKey of 1-(2-amino-5-tert-butylphenyl)-2-phenylethanone?
The InChIKey is JPCTUCMWXNZYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-18(2,3)14-9-10-16(19)15(12-14)17(20)11-13-7-5-4-6-8-13/h4-10,12H,11,19H2,1-3H3.
What are the key properties of 1-(2-amino-5-tert-butylphenyl)-2-phenylethanone?
1-(2-amino-5-tert-butylphenyl)-2-phenylethanone has a molecular weight of 267.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-tert-butylphenyl)-2-phenylethanone is sourced from PubChem (CID 83988014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).