3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine

C16H22FNO — CID 66226956

IUPAC3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
SMILESCC(C)(C)CCOCc1ccc(F)cc1C#CCN
InChIInChI=1S/C16H22FNO/c1-16(2,3)8-10-19-12-14-6-7-15(17)11-13(14)5-4-9-18/h6-7,11H,8-10,12,18H2,1-3H3
InChIKeySRXGAKPGSASUPT-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.09
Rot. Bonds4

About 3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine

3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 66226956) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID66226956
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
SMILESCC(C)(C)CCOCc1ccc(F)cc1C#CCN
InChIInChI=1S/C16H22FNO/c1-16(2,3)8-10-19-12-14-6-7-15(17)11-13(14)5-4-9-18/h6-7,11H,8-10,12,18H2,1-3H3
InChIKeySRXGAKPGSASUPT-UHFFFAOYSA-N
XLogP3.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-fluoro-2-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
CID 54970107
2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene
CID 66225152
3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 62784135
3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63648388
3-[5-fluoro-2-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 104564489
3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 107170200
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541
3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 63857052
N-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968871
3-[4-fluoro-2-(2-propoxyethoxy)phenyl]prop-2-yn-1-amine
CID 106455515
3-[2-(butylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 54970167
3-[2-(3-ethoxypropoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 65181168

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine (CID 66226956) is 3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine is CC(C)(C)CCOCc1ccc(F)cc1C#CCN.
What is the InChIKey of 3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is SRXGAKPGSASUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-16(2,3)8-10-19-12-14-6-7-15(17)11-13(14)5-4-9-18/h6-7,11H,8-10,12,18H2,1-3H3.
What are the key properties of 3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine?
3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 263.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 66226956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).