2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine

C15H24FNO2 — CID 107523803

IUPAC2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)COCCC(C)(C)C)cc1F
InChIInChI=1S/C15H24FNO2/c1-15(2,3)7-8-19-10-13(17)11-5-6-14(18-4)12(16)9-11/h5-6,9,13H,7-8,10,17H2,1-4H3
InChIKeyMGIDURWKJWWAAI-UHFFFAOYSA-N
MW269.36 g/mol
LogP3.29
Rot. Bonds6

About 2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine

2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 107523803) has the molecular formula C15H24FNO2 and a molecular weight of 269.36 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID107523803
Molecular FormulaC15H24FNO2
Molecular Weight269.36 g/mol
Exact Mass269.18
IUPAC Name2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)COCCC(C)(C)C)cc1F
InChIInChI=1S/C15H24FNO2/c1-15(2,3)7-8-19-10-13(17)11-5-6-14(18-4)12(16)9-11/h5-6,9,13H,7-8,10,17H2,1-4H3
InChIKeyMGIDURWKJWWAAI-UHFFFAOYSA-N
XLogP3.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 53.29
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

(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 171220989
1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 43474173
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010
2-(3,3-dimethylbutoxy)-1-naphthalen-2-ylethanamine
CID 66234275
(1R)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171246839
2-(1-ethoxypropan-2-yloxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 107524139
1-(3-fluoro-4-methoxyphenyl)hexan-1-amine
CID 43474211
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 116861391
(1R)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171201487
3-ethyl-1-(3-fluoro-4-methoxyphenyl)pentan-1-amine
CID 105028399
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
1-(3-fluoro-4-methoxyphenyl)-2-pentan-2-yloxyethanamine
CID 107524072

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of 2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 107523803) is 2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine is COc1ccc(C(N)COCCC(C)(C)C)cc1F.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is MGIDURWKJWWAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO2/c1-15(2,3)7-8-19-10-13(17)11-5-6-14(18-4)12(16)9-11/h5-6,9,13H,7-8,10,17H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 269.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 107523803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).