3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine

C17H15F2NO — CID 83137695

IUPAC3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
SMILESCc1cc(OCc2cccc(F)c2F)ccc1C#CCN
InChIInChI=1S/C17H15F2NO/c1-12-10-15(8-7-13(12)5-3-9-20)21-11-14-4-2-6-16(18)17(14)19/h2,4,6-8,10H,9,11,20H2,1H3
InChIKeyDUZJKHNUVSSSOA-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.16
Rot. Bonds3

About 3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine

3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine (PubChem CID 83137695) has the molecular formula C17H15F2NO and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
PubChem CID83137695
Molecular FormulaC17H15F2NO
Molecular Weight287.31 g/mol
Exact Mass287.11
IUPAC Name3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
SMILESCc1cc(OCc2cccc(F)c2F)ccc1C#CCN
InChIInChI=1S/C17H15F2NO/c1-12-10-15(8-7-13(12)5-3-9-20)21-11-14-4-2-6-16(18)17(14)19/h2,4,6-8,10H,9,11,20H2,1H3
InChIKeyDUZJKHNUVSSSOA-UHFFFAOYSA-N
XLogP3.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.16
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-[4-[(2,3-dichlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 107309264
2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene
CID 115984008
3-[4-[(2,3-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 65202921
3-[2-[(2,3-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60799612
3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83134488
4-[(2,3-difluorophenyl)methoxy]-2-fluorobenzonitrile
CID 78952689
3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 107170200
3-[4-[(6-methoxy-2-pyridinyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83137702
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63879183
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-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65202205

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine (CID 83137695) is 3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine is Cc1cc(OCc2cccc(F)c2F)ccc1C#CCN.
What is the InChIKey of 3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine?
The InChIKey is DUZJKHNUVSSSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO/c1-12-10-15(8-7-13(12)5-3-9-20)21-11-14-4-2-6-16(18)17(14)19/h2,4,6-8,10H,9,11,20H2,1H3.
What are the key properties of 3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine?
3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine has a molecular weight of 287.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 83137695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).