N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine

C15H20F2N2O2 — CID 114416097

IUPACN-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C15H20F2N2O2/c1-4-10(3)19-12(9-18)11-6-7-13(21-15(16)17)14(8-11)20-5-2/h1,6-8,10,12,15,19H,5,9,18H2,2-3H3
InChIKeyIKMKGIZJCZDUFS-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.30
Rot. Bonds8

About N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine

N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine (PubChem CID 114416097) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
PubChem CID114416097
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC NameN-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C15H20F2N2O2/c1-4-10(3)19-12(9-18)11-6-7-13(21-15(16)17)14(8-11)20-5-2/h1,6-8,10,12,15,19H,5,9,18H2,2-3H3
InChIKeyIKMKGIZJCZDUFS-UHFFFAOYSA-N
XLogP2.30
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
CID 116641197
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 62542549
methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
CID 66097877
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
[4-(difluoromethoxy)-3-ethoxyphenyl]-pyridin-3-ylmethanamine
CID 68547360
1-(3,4-diethoxyphenyl)prop-2-ynylhydrazine
CID 105315456
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol
CID 79190781
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
methyl 2-(3,4-diethoxyphenyl)propanoate
CID 55071930
[1-(aminomethyl)cyclobutyl]-[4-(difluoromethoxy)-3-ethoxyphenyl]methanol
CID 79126174
2-[1-(3,4-diethoxyphenyl)ethyl]propane-1,3-diamine
CID 83923547

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine?
The IUPAC name of N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine (CID 114416097) is N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine.
What is the SMILES notation for N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine?
The canonical SMILES for N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine is C#CC(C)NC(CN)c1ccc(OC(F)F)c(OCC)c1.
What is the InChIKey of N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine?
The InChIKey is IKMKGIZJCZDUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-4-10(3)19-12(9-18)11-6-7-13(21-15(16)17)14(8-11)20-5-2/h1,6-8,10,12,15,19H,5,9,18H2,2-3H3.
What are the key properties of N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine?
N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine has a molecular weight of 298.33 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine is sourced from PubChem (CID 114416097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).