1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone

C13H19NO2 — CID 22929815

IUPAC1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone
SMILESCOc1c(N)cc(C(C)=O)cc1C(C)(C)C
InChIInChI=1S/C13H19NO2/c1-8(15)9-6-10(13(2,3)4)12(16-5)11(14)7-9/h6-7H,14H2,1-5H3
InChIKeyPBACXDPNYPCFCD-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.78
Rot. Bonds2

About 1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone

1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone (PubChem CID 22929815) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone
PubChem CID22929815
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone
SMILESCOc1c(N)cc(C(C)=O)cc1C(C)(C)C
InChIInChI=1S/C13H19NO2/c1-8(15)9-6-10(13(2,3)4)12(16-5)11(14)7-9/h6-7H,14H2,1-5H3
InChIKeyPBACXDPNYPCFCD-UHFFFAOYSA-N
XLogP2.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone (CID 22929815) is 1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone is COc1c(N)cc(C(C)=O)cc1C(C)(C)C.
What is the InChIKey of 1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone?
The InChIKey is PBACXDPNYPCFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(15)9-6-10(13(2,3)4)12(16-5)11(14)7-9/h6-7H,14H2,1-5H3.
What are the key properties of 1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone?
1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone has a molecular weight of 221.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-tert-butyl-4-methoxyphenyl)ethanone is sourced from PubChem (CID 22929815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).