5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol

C25H29NO4 — CID 68518561

IUPAC5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol
SMILESCC(N)(CC(O)CCO)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C25H29NO4/c1-25(26,17-21(28)14-15-27)20-10-12-22(13-11-20)30-24-9-5-8-23(16-24)29-18-19-6-3-2-4-7-19/h2-13,16,21,27-28H,14-15,17-18,26H2,1H3
InChIKeyNVFZSIXUSZJTHB-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.37
Rot. Bonds10

About 5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol

5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol (PubChem CID 68518561) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol.

Molecular Properties

Compound Name5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol
PubChem CID68518561
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol
SMILESCC(N)(CC(O)CCO)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C25H29NO4/c1-25(26,17-21(28)14-15-27)20-10-12-22(13-11-20)30-24-9-5-8-23(16-24)29-18-19-6-3-2-4-7-19/h2-13,16,21,27-28H,14-15,17-18,26H2,1H3
InChIKeyNVFZSIXUSZJTHB-UHFFFAOYSA-N
XLogP4.37
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride
CID 68515419
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol
CID 68671243
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride
CID 69468922
4-(3-phenylmethoxyphenoxy)aniline
CID 89036367
ethane;1-methyl-4-(3-phenylmethoxyphenoxy)benzene
CID 142197636
(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
CID 129362160
(2R)-2-amino-2-(3-phenylmethoxyphenyl)propanoic acid
CID 7345316
2-(3-phenylmethoxyphenyl)propan-2-ol
CID 13368032
(1S,2R)-2-amino-1-(2-methyl-4-phenylmethoxyphenyl)propan-1-ol
CID 139820128
2-tert-butyl-7-phenylmethoxynaphthalene
CID 146249475
1-phenylmethoxy-3-[3-(trifluoromethoxy)phenoxy]benzene
CID 20738781
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
CID 10275107

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol?
The IUPAC name of 5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol (CID 68518561) is 5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol.
What is the SMILES notation for 5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol?
The canonical SMILES for 5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol is CC(N)(CC(O)CCO)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol?
The InChIKey is NVFZSIXUSZJTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-25(26,17-21(28)14-15-27)20-10-12-22(13-11-20)30-24-9-5-8-23(16-24)29-18-19-6-3-2-4-7-19/h2-13,16,21,27-28H,14-15,17-18,26H2,1H3.
What are the key properties of 5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol?
5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol has a molecular weight of 407.51 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol is sourced from PubChem (CID 68518561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).