5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride

C25H29Cl2NO4 — CID 68515419

IUPAC5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride
SMILESCC(N)(CC(O)CCO)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl.Cl
InChIInChI=1S/C25H28ClNO4.ClH/c1-25(27,16-19(29)12-13-28)23-11-10-22(15-24(23)26)31-21-9-5-8-20(14-21)30-17-18-6-3-2-4-7-18;/h2-11,14-15,19,28-29H,12-13,16-17,27H2,1H3;1H
InChIKeyURHAWZCZAGMIFT-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.44
Rot. Bonds10

About 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride

5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride (PubChem CID 68515419) has the molecular formula C25H29Cl2NO4 and a molecular weight of 478.42 g/mol. Its IUPAC name is 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride
PubChem CID68515419
Molecular FormulaC25H29Cl2NO4
Molecular Weight478.42 g/mol
Exact Mass477.15
IUPAC Name5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride
SMILESCC(N)(CC(O)CCO)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl.Cl
InChIInChI=1S/C25H28ClNO4.ClH/c1-25(27,16-19(29)12-13-28)23-11-10-22(15-24(23)26)31-21-9-5-8-20(14-21)30-17-18-6-3-2-4-7-18;/h2-11,14-15,19,28-29H,12-13,16-17,27H2,1H3;1H
InChIKeyURHAWZCZAGMIFT-UHFFFAOYSA-N
XLogP5.44
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride
CID 69468922
5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol
CID 68518561
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol
CID 68671243
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
CID 10275107
3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol
CID 139696671
4-(3-phenylmethoxyphenoxy)aniline
CID 89036367
(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
CID 129362160
ethane;1-methyl-4-(3-phenylmethoxyphenoxy)benzene
CID 142197636
5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 142674094
(1S)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243477
1-(2-chloro-5-phenylmethoxyphenyl)ethanol
CID 83988712
(1S,2R)-2-amino-1-(2-methyl-4-phenylmethoxyphenyl)propan-1-ol
CID 139820128

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride?
The IUPAC name of 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride (CID 68515419) is 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride.
What is the SMILES notation for 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride?
The canonical SMILES for 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride is CC(N)(CC(O)CCO)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl.Cl.
What is the InChIKey of 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride?
The InChIKey is URHAWZCZAGMIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4.ClH/c1-25(27,16-19(29)12-13-28)23-11-10-22(15-24(23)26)31-21-9-5-8-20(14-21)30-17-18-6-3-2-4-7-18;/h2-11,14-15,19,28-29H,12-13,16-17,27H2,1H3;1H.
What are the key properties of 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride?
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride has a molecular weight of 478.42 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride is sourced from PubChem (CID 68515419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).