3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine

C18H18FNO — CID 65202205

IUPAC3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
SMILESCc1cc(C)cc(COc2ccc(C#CCN)c(F)c2)c1
InChIInChI=1S/C18H18FNO/c1-13-8-14(2)10-15(9-13)12-21-17-6-5-16(4-3-7-20)18(19)11-17/h5-6,8-11H,7,12,20H2,1-2H3
InChIKeyUHNQXBPOXQFBCL-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.33
Rot. Bonds3

About 3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine

3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine (PubChem CID 65202205) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
PubChem CID65202205
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
SMILESCc1cc(C)cc(COc2ccc(C#CCN)c(F)c2)c1
InChIInChI=1S/C18H18FNO/c1-13-8-14(2)10-15(9-13)12-21-17-6-5-16(4-3-7-20)18(19)11-17/h5-6,8-11H,7,12,20H2,1-2H3
InChIKeyUHNQXBPOXQFBCL-UHFFFAOYSA-N
XLogP3.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202293
4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile
CID 65201682
3-[4-[(2,5-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201829
3-[4-[(2,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201874
3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 114857409
3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 61030126
3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83134488
1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107716098
(1S)-1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718926
(1R)-1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718357
3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 107170200
3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 82914917

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine (CID 65202205) is 3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine is Cc1cc(C)cc(COc2ccc(C#CCN)c(F)c2)c1.
What is the InChIKey of 3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is UHNQXBPOXQFBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-13-8-14(2)10-15(9-13)12-21-17-6-5-16(4-3-7-20)18(19)11-17/h5-6,8-11H,7,12,20H2,1-2H3.
What are the key properties of 3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine?
3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 283.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 65202205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).