1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine

C14H17F2NO — CID 114977832

IUPAC1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1ccccc1OC(F)F
InChIInChI=1S/C14H17F2NO/c1-3-7-12(17-10-4-2)11-8-5-6-9-13(11)18-14(15)16/h1,5-6,8-9,12,14,17H,4,7,10H2,2H3
InChIKeyXHDWQPNURNWVTN-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.35
Rot. Bonds7

About 1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine

1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine (PubChem CID 114977832) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine
PubChem CID114977832
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1ccccc1OC(F)F
InChIInChI=1S/C14H17F2NO/c1-3-7-12(17-10-4-2)11-8-5-6-9-13(11)18-14(15)16/h1,5-6,8-9,12,14,17H,4,7,10H2,2H3
InChIKeyXHDWQPNURNWVTN-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.35
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-[2-(difluoromethoxy)phenyl]-N-propylhexan-1-amine
CID 115837596
N-[1-[2-(difluoromethoxy)phenyl]-2,2-difluoroethyl]propan-1-amine
CID 80604477
N-[2-cyclopentyl-1-[2-(difluoromethoxy)phenyl]ethyl]propan-1-amine
CID 115847444
1-[2-(difluoromethoxy)phenyl]-N-ethylethane-1,2-diamine
CID 62066384
N-[1-[2-(difluoromethoxy)phenyl]-2-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 105015291
1-[2-(difluoromethoxy)phenyl]-N-ethylhexan-1-amine
CID 115837696
1-(2-methoxyphenyl)-N-propylpropan-1-amine
CID 43279174
1-[2-(difluoromethoxy)phenyl]-2-ethoxy-N-ethylethanamine
CID 105008215
1-[2-(difluoromethoxy)phenyl]hexylhydrazine
CID 105294561
1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine
CID 114977493
1-[2-(4-methylpentan-2-yloxy)phenyl]-N-propylpropan-1-amine
CID 115995505
1-[2-(3-fluoropropoxy)phenyl]-N-propylpropan-1-amine
CID 81106764

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine (CID 114977832) is 1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine is C#CCC(NCCC)c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine?
The InChIKey is XHDWQPNURNWVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-3-7-12(17-10-4-2)11-8-5-6-9-13(11)18-14(15)16/h1,5-6,8-9,12,14,17H,4,7,10H2,2H3.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine?
1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine has a molecular weight of 253.29 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine is sourced from PubChem (CID 114977832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).