4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol

C27H25NO3S — CID 15407959

IUPAC4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol
SMILESNCc1ccc(OCc2cccc(COc3ccc(Sc4ccc(O)cc4)cc3)c2)cc1
InChIInChI=1S/C27H25NO3S/c28-17-20-4-8-24(9-5-20)30-18-21-2-1-3-22(16-21)19-31-25-10-14-27(15-11-25)32-26-12-6-23(29)7-13-26/h1-16,29H,17-19,28H2
InChIKeyUXUCJKMCLZJPLE-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.16
Rot. Bonds9

About 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol

4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol (PubChem CID 15407959) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol
PubChem CID15407959
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Name4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol
SMILESNCc1ccc(OCc2cccc(COc3ccc(Sc4ccc(O)cc4)cc3)c2)cc1
InChIInChI=1S/C27H25NO3S/c28-17-20-4-8-24(9-5-20)30-18-21-2-1-3-22(16-21)19-31-25-10-14-27(15-11-25)32-26-12-6-23(29)7-13-26/h1-16,29H,17-19,28H2
InChIKeyUXUCJKMCLZJPLE-UHFFFAOYSA-N
XLogP6.16
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]methyl]phenol
CID 20685429
4-[2-amino-4-[(3-fluorophenyl)methoxy]phenyl]sulfanylphenol
CID 66808677
[4-(4-phenylmethoxyphenoxy)phenyl]methanamine
CID 139985270
ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate
CID 20685431
[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 22687493
[3-[(3,4-dimethylphenoxy)methyl]phenyl]methanamine
CID 16784243
[3-[(3,4-difluorophenoxy)methyl]phenyl]methanamine
CID 43554727
[4-[[2-[4-[[4-(aminomethyl)phenoxy]methyl]-2-pyridinyl]-4-pyridinyl]methoxy]phenyl]methanamine
CID 102432953
1,3-diphenylbenzene;4-phenylmethoxyphenol
CID 70041760
3-[(4-ethylphenoxy)methyl]phenol
CID 70330427
[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylazanium chloride
CID 11016435
1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene
CID 146262404

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol?
The IUPAC name of 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol (CID 15407959) is 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol.
What is the SMILES notation for 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol?
The canonical SMILES for 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol is NCc1ccc(OCc2cccc(COc3ccc(Sc4ccc(O)cc4)cc3)c2)cc1.
What is the InChIKey of 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol?
The InChIKey is UXUCJKMCLZJPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c28-17-20-4-8-24(9-5-20)30-18-21-2-1-3-22(16-21)19-31-25-10-14-27(15-11-25)32-26-12-6-23(29)7-13-26/h1-16,29H,17-19,28H2.
What are the key properties of 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol?
4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol has a molecular weight of 443.57 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol is sourced from PubChem (CID 15407959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).