1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine

C16H27FN2O — CID 103395656

IUPAC1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine
SMILESCCNC(c1ccc(OC)cc1F)C(C)(CC)N(C)C
InChIInChI=1S/C16H27FN2O/c1-7-16(3,19(4)5)15(18-8-2)13-10-9-12(20-6)11-14(13)17/h9-11,15,18H,7-8H2,1-6H3
InChIKeySOOMXFDMKOEMIE-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.22
Rot. Bonds7

About 1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine

1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine (PubChem CID 103395656) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is 1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine
PubChem CID103395656
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine
SMILESCCNC(c1ccc(OC)cc1F)C(C)(CC)N(C)C
InChIInChI=1S/C16H27FN2O/c1-7-16(3,19(4)5)15(18-8-2)13-10-9-12(20-6)11-14(13)17/h9-11,15,18H,7-8H2,1-6H3
InChIKeySOOMXFDMKOEMIE-UHFFFAOYSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-ethyl-1-(3-fluoro-4-pyridinyl)-2-N,2-N,2-trimethylbutane-1,2-diamine
CID 104738429
3-cyclopentyl-N-ethyl-1-(2-fluoro-4-methoxyphenyl)propan-1-amine
CID 43561458
N-ethyl-3-(2-fluoro-4-methoxyphenyl)butan-2-amine
CID 103396650
N,3-diethyl-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine
CID 82922285
N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-methoxybutan-1-amine
CID 103395819
1-(2-fluoro-4-methoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 43561378
N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-methylbutan-1-amine
CID 43561454
N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine
CID 81304172
2-ethyl-2-[1-(2-fluoro-4-methoxyphenyl)ethylamino]propane-1,3-diol
CID 103935667
N-[(2-fluoro-4-methoxyphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 43561465
[1-(2-fluoro-4-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutyl]hydrazine
CID 103397603
1-(2,4-dimethoxyphenyl)-2-(dimethylamino)-2-methylbutan-1-ol
CID 79064671

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine?
The IUPAC name of 1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine (CID 103395656) is 1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine?
The canonical SMILES for 1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine is CCNC(c1ccc(OC)cc1F)C(C)(CC)N(C)C.
What is the InChIKey of 1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine?
The InChIKey is SOOMXFDMKOEMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-7-16(3,19(4)5)15(18-8-2)13-10-9-12(20-6)11-14(13)17/h9-11,15,18H,7-8H2,1-6H3.
What are the key properties of 1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine?
1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine has a molecular weight of 282.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine is sourced from PubChem (CID 103395656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).