2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

C16H26F2N2O — CID 61476972

IUPAC2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(NC(CN(C)C)C(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H26F2N2O/c1-11(2)15(10-20(4)5)19-12(3)13-7-6-8-14(9-13)21-16(17)18/h6-9,11-12,15-16,19H,10H2,1-5H3
InChIKeyULNUHMUIJSKKAT-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.52
Rot. Bonds8

About 2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 61476972) has the molecular formula C16H26F2N2O and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID61476972
Molecular FormulaC16H26F2N2O
Molecular Weight300.39 g/mol
Exact Mass300.20
IUPAC Name2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(NC(CN(C)C)C(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H26F2N2O/c1-11(2)15(10-20(4)5)19-12(3)13-7-6-8-14(9-13)21-16(17)18/h6-9,11-12,15-16,19H,10H2,1-5H3
InChIKeyULNUHMUIJSKKAT-UHFFFAOYSA-N
XLogP3.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43095815
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
CID 115721752
2-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476075
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-en-2-amine
CID 115727882
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine
CID 114415071
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 115352472
3-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanamide
CID 115676401
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 55097413
2-N-[1-(4-methoxyphenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476456
N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
CID 43200528

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 61476972) is 2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(NC(CN(C)C)C(C)C)c1cccc(OC(F)F)c1.
What is the InChIKey of 2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is ULNUHMUIJSKKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N2O/c1-11(2)15(10-20(4)5)19-12(3)13-7-6-8-14(9-13)21-16(17)18/h6-9,11-12,15-16,19H,10H2,1-5H3.
What are the key properties of 2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 300.39 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 61476972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).