N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine

C20H26FN3O — CID 89054552

IUPACN-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine
SMILESC=C(N)c1ccc(Oc2ccc(CNCCC(C)(C)C)cc2F)cn1
InChIInChI=1S/C20H26FN3O/c1-14(22)18-7-6-16(13-24-18)25-19-8-5-15(11-17(19)21)12-23-10-9-20(2,3)4/h5-8,11,13,23H,1,9-10,12,22H2,2-4H3
InChIKeyCIXKCJQINQXXGT-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.47
Rot. Bonds7

About N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine

N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine (PubChem CID 89054552) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine
PubChem CID89054552
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC NameN-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine
SMILESC=C(N)c1ccc(Oc2ccc(CNCCC(C)(C)C)cc2F)cn1
InChIInChI=1S/C20H26FN3O/c1-14(22)18-7-6-16(13-24-18)25-19-8-5-15(11-17(19)21)12-23-10-9-20(2,3)4/h5-8,11,13,23H,1,9-10,12,22H2,2-4H3
InChIKeyCIXKCJQINQXXGT-UHFFFAOYSA-N
XLogP4.47
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-fluoro-4-[(4-methylpentylamino)methyl]phenoxy]pyridine-2-carboxamide
CID 59730177
1-[5-[4-[(2-cyclopentylethylamino)methyl]-2-methoxyphenoxy]-2-pyridinyl]ethenamine
CID 142876543
5-[2-fluoro-4-[[2-(3-methylphenyl)ethylamino]methyl]phenoxy]pyridine-2-carboxamide
CID 59730229
2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline
CID 89054392
5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide
CID 142876363
N-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43282990
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide
CID 59730293
[4-[4-(ethylaminomethyl)-2-fluorophenoxy]phenyl]methanol
CID 61228377
N-[[3-fluoro-4-(4-methoxyphenoxy)phenyl]methyl]ethanamine
CID 43283372
6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid
CID 87560923
N-[(4-methoxy-3-methylphenyl)methyl]-3,3-dimethylbutan-1-amine
CID 115581213

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine (CID 89054552) is N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine is C=C(N)c1ccc(Oc2ccc(CNCCC(C)(C)C)cc2F)cn1.
What is the InChIKey of N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine?
The InChIKey is CIXKCJQINQXXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-14(22)18-7-6-16(13-24-18)25-19-8-5-15(11-17(19)21)12-23-10-9-20(2,3)4/h5-8,11,13,23H,1,9-10,12,22H2,2-4H3.
What are the key properties of N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine?
N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine has a molecular weight of 343.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 89054552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).