1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one

C14H21NO2 — CID 82152486

IUPAC1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)Oc1ccc(C(=O)C(C)(C)C)cc1N
InChIInChI=1S/C14H21NO2/c1-9(2)17-12-7-6-10(8-11(12)15)13(16)14(3,4)5/h6-9H,15H2,1-5H3
InChIKeyJLLBCRUCLBDNHL-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.28
Rot. Bonds3

About 1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one

1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one (PubChem CID 82152486) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one
PubChem CID82152486
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)Oc1ccc(C(=O)C(C)(C)C)cc1N
InChIInChI=1S/C14H21NO2/c1-9(2)17-12-7-6-10(8-11(12)15)13(16)14(3,4)5/h6-9H,15H2,1-5H3
InChIKeyJLLBCRUCLBDNHL-UHFFFAOYSA-N
XLogP3.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.28
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

(3-amino-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82152488
ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 82201633
2,5-di(propan-2-yloxy)aniline
CID 18997718
(3-amino-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82152491
3-amino-4-propan-2-yloxybenzenethiol
CID 155017605
2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82295021
1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one
CID 82064965
tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933191
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 171933166
tert-butyl 4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933189
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 15324535

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one (CID 82152486) is 1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one is CC(C)Oc1ccc(C(=O)C(C)(C)C)cc1N.
What is the InChIKey of 1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is JLLBCRUCLBDNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(2)17-12-7-6-10(8-11(12)15)13(16)14(3,4)5/h6-9H,15H2,1-5H3.
What are the key properties of 1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one?
1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 235.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 82152486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).