1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one

C16H25NO2 — CID 115234974

IUPAC1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one
SMILESCOc1ccc(CCNCC(C)=O)cc1C(C)(C)C
InChIInChI=1S/C16H25NO2/c1-12(18)11-17-9-8-13-6-7-15(19-5)14(10-13)16(2,3)4/h6-7,10,17H,8-9,11H2,1-5H3
InChIKeyIREQVZYONWPRHO-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.71
Rot. Bonds6

About 1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one

1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one (PubChem CID 115234974) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one.

Molecular Properties

Compound Name1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one
PubChem CID115234974
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one
SMILESCOc1ccc(CCNCC(C)=O)cc1C(C)(C)C
InChIInChI=1S/C16H25NO2/c1-12(18)11-17-9-8-13-6-7-15(19-5)14(10-13)16(2,3)4/h6-7,10,17H,8-9,11H2,1-5H3
InChIKeyIREQVZYONWPRHO-UHFFFAOYSA-N
XLogP2.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butyl-4-methoxyphenyl)-N-(methoxymethyl)ethanamine
CID 115258824
2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid
CID 115170243
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195388
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
2-(3-tert-butyl-4-methoxyphenyl)ethylhydrazine
CID 94684195
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
CID 110780471
4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
CID 82488264
1-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168613
2-amino-3-(3-tert-butyl-4-methoxyphenyl)propanamide
CID 116850832
2-(3-tert-butyl-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847423

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one?
The IUPAC name of 1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one (CID 115234974) is 1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one.
What is the SMILES notation for 1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one?
The canonical SMILES for 1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one is COc1ccc(CCNCC(C)=O)cc1C(C)(C)C.
What is the InChIKey of 1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one?
The InChIKey is IREQVZYONWPRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(18)11-17-9-8-13-6-7-15(19-5)14(10-13)16(2,3)4/h6-7,10,17H,8-9,11H2,1-5H3.
What are the key properties of 1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one?
1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one has a molecular weight of 263.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one is sourced from PubChem (CID 115234974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).