1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine

C14H18F2N2O — CID 91040139

IUPAC1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine
SMILESC#CC(C)NCCC(N)COc1cc(F)cc(F)c1
InChIInChI=1S/C14H18F2N2O/c1-3-10(2)18-5-4-13(17)9-19-14-7-11(15)6-12(16)8-14/h1,6-8,10,13,18H,4-5,9,17H2,2H3
InChIKeyQPHGGHSCGFMOQT-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.67
Rot. Bonds7

About 1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine

1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine (PubChem CID 91040139) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine
PubChem CID91040139
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine
SMILESC#CC(C)NCCC(N)COc1cc(F)cc(F)c1
InChIInChI=1S/C14H18F2N2O/c1-3-10(2)18-5-4-13(17)9-19-14-7-11(15)6-12(16)8-14/h1,6-8,10,13,18H,4-5,9,17H2,2H3
InChIKeyQPHGGHSCGFMOQT-UHFFFAOYSA-N
XLogP1.67
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-difluorophenoxy)-N-propylpropan-2-amine
CID 62784297
1-(3,5-difluorophenoxy)propan-2-ol
CID 62784687
3-amino-4-(3,5-difluorophenoxy)-1-fluorobutan-2-ol
CID 68631534
1-(3,5-difluorophenoxy)-N-propylbutan-2-amine
CID 62785968
1-(3,5-difluorophenoxy)-N-ethylbutan-2-amine
CID 62785969
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-yn-2-amine
CID 106400759
N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine
CID 114415397
1-(3,5-difluorophenoxy)-N-ethyl-3,3-dimethylbutan-2-amine
CID 62785219
1-(3,5-difluorophenoxy)-N-methylbutan-2-amine
CID 62786158
5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide
CID 145485010
1-(2,2-diethoxyethoxy)-3,5-difluorobenzene
CID 63628941
N-[3-(3,5-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 62783978

Frequently Asked Questions

What is the IUPAC name of 1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine?
The IUPAC name of 1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine (CID 91040139) is 1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine.
What is the SMILES notation for 1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine?
The canonical SMILES for 1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine is C#CC(C)NCCC(N)COc1cc(F)cc(F)c1.
What is the InChIKey of 1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine?
The InChIKey is QPHGGHSCGFMOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-3-10(2)18-5-4-13(17)9-19-14-7-11(15)6-12(16)8-14/h1,6-8,10,13,18H,4-5,9,17H2,2H3.
What are the key properties of 1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine?
1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine has a molecular weight of 268.31 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-but-3-yn-2-yl-4-(3,5-difluorophenoxy)butane-1,3-diamine is sourced from PubChem (CID 91040139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).