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

C18H18FNO — CID 61482091

IUPAC3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCc1ccc(C)c(COc2ccc(F)cc2C#CCN)c1
InChIInChI=1S/C18H18FNO/c1-13-5-6-14(2)16(10-13)12-21-18-8-7-17(19)11-15(18)4-3-9-20/h5-8,10-11H,9,12,20H2,1-2H3
InChIKeyANZPXFFCRGRWDQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.33
Rot. Bonds3

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

3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 61482091) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID61482091
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCc1ccc(C)c(COc2ccc(F)cc2C#CCN)c1
InChIInChI=1S/C18H18FNO/c1-13-5-6-14(2)16(10-13)12-21-18-8-7-17(19)11-15(18)4-3-9-20/h5-8,10-11H,9,12,20H2,1-2H3
InChIKeyANZPXFFCRGRWDQ-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

3-[2-[(5-fluoro-2-methylphenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 105374454
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732
3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 103049253
3-[2-[(2-methoxy-5-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62160017
3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 102858082
2-(chloromethyl)-1-[(2,5-dimethylphenyl)methoxy]-4-fluorobenzene
CID 107698706
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801672
2-(bromomethyl)-1-[(2,5-dimethylphenyl)methoxy]-4-fluorobenzene
CID 107698949
[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]methanol
CID 107698577
3-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 106868906

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine (CID 61482091) is 3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine is Cc1ccc(C)c(COc2ccc(F)cc2C#CCN)c1.
What is the InChIKey of 3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is ANZPXFFCRGRWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-13-5-6-14(2)16(10-13)12-21-18-8-7-17(19)11-15(18)4-3-9-20/h5-8,10-11H,9,12,20H2,1-2H3.
What are the key properties of 3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
3-[2-[(2,5-dimethylphenyl)methoxy]-5-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-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 61482091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).