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

C15H20F2N2O2 — CID 116641197

IUPACN-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
SMILESC#CCCNC(CN)c1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C15H20F2N2O2/c1-3-5-8-19-12(10-18)11-6-7-13(21-15(16)17)14(9-11)20-4-2/h1,6-7,9,12,15,19H,4-5,8,10,18H2,2H3
InChIKeyNVDSUONMGJWYDA-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.30
Rot. Bonds9

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

N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine (PubChem CID 116641197) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
PubChem CID116641197
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC NameN-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
SMILESC#CCCNC(CN)c1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C15H20F2N2O2/c1-3-5-8-19-12(10-18)11-6-7-13(21-15(16)17)14(9-11)20-4-2/h1,6-7,9,12,15,19H,4-5,8,10,18H2,2H3
InChIKeyNVDSUONMGJWYDA-UHFFFAOYSA-N
XLogP2.30
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 62542549
N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
CID 114416097
N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine
CID 116641174
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
CID 66097877
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine
CID 116641154
[4-(difluoromethoxy)-3-ethoxyphenyl]-pyridin-3-ylmethanamine
CID 68547360
N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine
CID 116641279
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol
CID 79190781
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine
CID 116660997

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine?
The IUPAC name of N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine (CID 116641197) is N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine.
What is the SMILES notation for N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine?
The canonical SMILES for N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine is C#CCCNC(CN)c1ccc(OC(F)F)c(OCC)c1.
What is the InChIKey of N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine?
The InChIKey is NVDSUONMGJWYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-3-5-8-19-12(10-18)11-6-7-13(21-15(16)17)14(9-11)20-4-2/h1,6-7,9,12,15,19H,4-5,8,10,18H2,2H3.
What are the key properties of N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine?
N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine has a molecular weight of 298.33 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine is sourced from PubChem (CID 116641197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).