1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one

C27H31NO3 — CID 54154091

IUPAC1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one
SMILESCc1ccc(Oc2ccc(C(=O)C(C)NC(C)(C)C)cc2Oc2ccc(C)cc2)cc1
InChIInChI=1S/C27H31NO3/c1-18-7-12-22(13-8-18)30-24-16-11-21(26(29)20(3)28-27(4,5)6)17-25(24)31-23-14-9-19(2)10-15-23/h7-17,20,28H,1-6H3
InChIKeyOJUWVGXNSFFIDE-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.85
Rot. Bonds7

About 1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one

1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one (PubChem CID 54154091) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one.

Molecular Properties

Compound Name1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one
PubChem CID54154091
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one
SMILESCc1ccc(Oc2ccc(C(=O)C(C)NC(C)(C)C)cc2Oc2ccc(C)cc2)cc1
InChIInChI=1S/C27H31NO3/c1-18-7-12-22(13-8-18)30-24-16-11-21(26(29)20(3)28-27(4,5)6)17-25(24)31-23-14-9-19(2)10-15-23/h7-17,20,28H,1-6H3
InChIKeyOJUWVGXNSFFIDE-UHFFFAOYSA-N
XLogP6.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-amino-4-ethoxyphenyl)-2-(tert-butylamino)propan-1-one
CID 82258520
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one
CID 13080781
2-(tert-butylamino)-1-(3-chloro-4-methylphenyl)propan-1-one
CID 44542510
2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone
CID 70624105
2-(tert-butylamino)-1-(2,4-dimethylphenyl)propan-1-one
CID 82100526
[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate
CID 54457261
2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 71314367
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid
CID 88754707
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-(4-methoxy-3-methylphenyl)propan-1-one
CID 82100699
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
CID 88753442
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one?
The IUPAC name of 1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one (CID 54154091) is 1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one.
What is the SMILES notation for 1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one?
The canonical SMILES for 1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one is Cc1ccc(Oc2ccc(C(=O)C(C)NC(C)(C)C)cc2Oc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one?
The InChIKey is OJUWVGXNSFFIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-18-7-12-22(13-8-18)30-24-16-11-21(26(29)20(3)28-27(4,5)6)17-25(24)31-23-14-9-19(2)10-15-23/h7-17,20,28H,1-6H3.
What are the key properties of 1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one?
1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one has a molecular weight of 417.55 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one is sourced from PubChem (CID 54154091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).