acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine

C26H27NO4 — CID 156725376

IUPACacetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine
SMILESCC(=O)O.Cc1ccccc1OC(C)c1coc2ccc(-c3cccc(CN)c3)cc12
InChIInChI=1S/C24H23NO2.C2H4O2/c1-16-6-3-4-9-23(16)27-17(2)22-15-26-24-11-10-20(13-21(22)24)19-8-5-7-18(12-19)14-25;1-2(3)4/h3-13,15,17H,14,25H2,1-2H3;1H3,(H,3,4)
InChIKeyJUQVSKYHARACBK-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.10
Rot. Bonds5

About acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine

acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine (PubChem CID 156725376) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine.

Molecular Properties

Compound Nameacetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine
PubChem CID156725376
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Nameacetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine
SMILESCC(=O)O.Cc1ccccc1OC(C)c1coc2ccc(-c3cccc(CN)c3)cc12
InChIInChI=1S/C24H23NO2.C2H4O2/c1-16-6-3-4-9-23(16)27-17(2)22-15-26-24-11-10-20(13-21(22)24)19-8-5-7-18(12-19)14-25;1-2(3)4/h3-13,15,17H,14,25H2,1-2H3;1H3,(H,3,4)
InChIKeyJUQVSKYHARACBK-UHFFFAOYSA-N
XLogP6.10
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(1S)-1-[3-[3-(aminomethyl)phenyl]phenyl]ethoxy]phenyl]acetic acid
CID 125465818
1-amino-4-(2-methylphenoxy)pentan-2-one
CID 82395635
2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid
CID 176777302
[2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate
CID 175779214
ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate
CID 156725256
[3-[3-[3-(aminomethyl)phenyl]phenyl]phenyl]-(2-methylphenyl)methanamine
CID 145212399
(2S)-2-amino-N-[2-(2-methylphenoxy)propyl]-3-phenylpropanamide;hydrochloride
CID 119335772
[3-(4-methylphenyl)phenyl]methanamine
CID 1392243
2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]methoxy]phenyl]acetic acid;ethanol
CID 144778131
4-amino-4-(1-benzofuran-3-yl)butan-2-one
CID 116940622
(3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate
CID 70568669
[3-[3-methyl-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]phenyl]methanamine
CID 174866108

Frequently Asked Questions

What is the IUPAC name of acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine?
The IUPAC name of acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine (CID 156725376) is acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine.
What is the SMILES notation for acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine?
The canonical SMILES for acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine is CC(=O)O.Cc1ccccc1OC(C)c1coc2ccc(-c3cccc(CN)c3)cc12.
What is the InChIKey of acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine?
The InChIKey is JUQVSKYHARACBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2.C2H4O2/c1-16-6-3-4-9-23(16)27-17(2)22-15-26-24-11-10-20(13-21(22)24)19-8-5-7-18(12-19)14-25;1-2(3)4/h3-13,15,17H,14,25H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine?
acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine has a molecular weight of 417.51 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine is sourced from PubChem (CID 156725376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).