N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine

C16H27FN2O — CID 103780751

IUPACN'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
SMILESCCC(C)N(C)CCNC(C)c1ccc(OC)cc1F
InChIInChI=1S/C16H27FN2O/c1-6-12(2)19(4)10-9-18-13(3)15-8-7-14(20-5)11-16(15)17/h7-8,11-13,18H,6,9-10H2,1-5H3
InChIKeyZOKMGTOWKQLAEN-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.22
Rot. Bonds8

About N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine

N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine (PubChem CID 103780751) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
PubChem CID103780751
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC NameN'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
SMILESCCC(C)N(C)CCNC(C)c1ccc(OC)cc1F
InChIInChI=1S/C16H27FN2O/c1-6-12(2)19(4)10-9-18-13(3)15-8-7-14(20-5)11-16(15)17/h7-8,11-13,18H,6,9-10H2,1-5H3
InChIKeyZOKMGTOWKQLAEN-UHFFFAOYSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methoxyphenol
CID 104582210
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]pentan-1-amine
CID 43757588
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-methylbutan-1-amine
CID 55108756
N'-[1-(2-fluoro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 60894649
N'-butan-2-yl-N-[1-(3-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 103729552
1-[1-(2-fluoro-4-methoxyphenyl)ethylamino]butan-2-ol
CID 113492017
2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-fluorophenol
CID 104582209
1-(2-fluoro-4-methoxyphenyl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 60903726
N-[2-(4-chlorophenyl)ethyl]-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 43767010
(2S)-1-[1-(2-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906609
4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]-1-methoxybutan-2-ol
CID 103906152
1-(2-fluoro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine
CID 60924375

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine (CID 103780751) is N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine is CCC(C)N(C)CCNC(C)c1ccc(OC)cc1F.
What is the InChIKey of N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine?
The InChIKey is ZOKMGTOWKQLAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-6-12(2)19(4)10-9-18-13(3)15-8-7-14(20-5)11-16(15)17/h7-8,11-13,18H,6,9-10H2,1-5H3.
What are the key properties of N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine?
N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine has a molecular weight of 282.40 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 103780751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).