4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine

C26H30FN3O — CID 90696104

IUPAC4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine
SMILESCC(C)(C)N1CCCC1c1cc(N)c(N)cc1Oc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C26H30FN3O/c1-26(2,3)30-14-6-9-24(30)20-15-22(28)23(29)16-25(20)31-18-12-10-17(11-13-18)19-7-4-5-8-21(19)27/h4-5,7-8,10-13,15-16,24H,6,9,14,28-29H2,1-3H3
InChIKeyZDKDLVQFOQSFPW-UHFFFAOYSA-N
MW419.54 g/mol
LogP6.38
Rot. Bonds4

About 4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine

4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine (PubChem CID 90696104) has the molecular formula C26H30FN3O and a molecular weight of 419.54 g/mol. Its IUPAC name is 4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine.

Molecular Properties

Compound Name4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine
PubChem CID90696104
Molecular FormulaC26H30FN3O
Molecular Weight419.54 g/mol
Exact Mass419.24
IUPAC Name4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine
SMILESCC(C)(C)N1CCCC1c1cc(N)c(N)cc1Oc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C26H30FN3O/c1-26(2,3)30-14-6-9-24(30)20-15-22(28)23(29)16-25(20)31-18-12-10-17(11-13-18)19-7-4-5-8-21(19)27/h4-5,7-8,10-13,15-16,24H,6,9,14,28-29H2,1-3H3
InChIKeyZDKDLVQFOQSFPW-UHFFFAOYSA-N
XLogP6.38
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate
CID 23145792
1-tert-butyl-2-(2-phenylphenyl)pyrrolidine
CID 158841914
1-tert-butyl-2-[2-(trifluoromethoxy)phenyl]pyrrolidine
CID 167248870
1-tert-butyl-2-(2-cyclopropyl-6-fluorophenyl)pyrrolidine
CID 158072717
2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid
CID 141121810
2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline
CID 159373633
(2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine
CID 157275140
3-(1-tert-butylpyrrolidin-2-yl)-5-fluoro-1-methylpyridin-2-one
CID 68909938
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 29365121
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
3-fluoro-4-(4-phenoxyphenyl)aniline
CID 65437775

Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine?
The IUPAC name of 4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine (CID 90696104) is 4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine.
What is the SMILES notation for 4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine?
The canonical SMILES for 4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine is CC(C)(C)N1CCCC1c1cc(N)c(N)cc1Oc1ccc(-c2ccccc2F)cc1.
What is the InChIKey of 4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine?
The InChIKey is ZDKDLVQFOQSFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O/c1-26(2,3)30-14-6-9-24(30)20-15-22(28)23(29)16-25(20)31-18-12-10-17(11-13-18)19-7-4-5-8-21(19)27/h4-5,7-8,10-13,15-16,24H,6,9,14,28-29H2,1-3H3.
What are the key properties of 4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine?
4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine has a molecular weight of 419.54 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine is sourced from PubChem (CID 90696104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).