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

C27H34ClNO4 — CID 22283563

IUPAC2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride
SMILESCC(CC(O)C(N)CO)c1ccc(Oc2ccccc2OCCCc2ccccc2)cc1.Cl
InChIInChI=1S/C27H33NO4.ClH/c1-20(18-25(30)24(28)19-29)22-13-15-23(16-14-22)32-27-12-6-5-11-26(27)31-17-7-10-21-8-3-2-4-9-21;/h2-6,8-9,11-16,20,24-25,29-30H,7,10,17-19,28H2,1H3;1H
InChIKeyBGRUXRJNUFMBDE-UHFFFAOYSA-N
MW472.03 g/mol
LogP5.09
Rot. Bonds12

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

2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride (PubChem CID 22283563) has the molecular formula C27H34ClNO4 and a molecular weight of 472.03 g/mol. Its IUPAC name is 2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride
PubChem CID22283563
Molecular FormulaC27H34ClNO4
Molecular Weight472.03 g/mol
Exact Mass471.22
IUPAC Name2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride
SMILESCC(CC(O)C(N)CO)c1ccc(Oc2ccccc2OCCCc2ccccc2)cc1.Cl
InChIInChI=1S/C27H33NO4.ClH/c1-20(18-25(30)24(28)19-29)22-13-15-23(16-14-22)32-27-12-6-5-11-26(27)31-17-7-10-21-8-3-2-4-9-21;/h2-6,8-9,11-16,20,24-25,29-30H,7,10,17-19,28H2,1H3;1H
InChIKeyBGRUXRJNUFMBDE-UHFFFAOYSA-N
XLogP5.09
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(4-phenoxyphenyl)hexan-3-ol
CID 83939023
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
5-amino-2-(4-propoxyphenyl)heptan-4-ol
CID 83932372
(1S)-1-[4-(3-phenylpropoxy)phenyl]propan-1-ol
CID 78933443
1-[2-(4-phenylbutoxy)phenyl]propan-2-amine
CID 114334354
(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
CID 63369916
4-[4-(3-phenylpropoxy)phenyl]butan-2-amine
CID 43094230
3-(2-phenoxyphenoxy)propan-1-ol
CID 54477263
1-[4-(2-phenylethoxy)phenyl]ethanamine
CID 16785512
(1S)-1-[2-(2-phenylethoxy)phenyl]ethanol
CID 78931363
(1S)-1-[5-methyl-2-(3-phenylpropoxy)phenyl]ethanol
CID 78933854
(1S)-1-[2-fluoro-6-(3-phenylpropoxy)phenyl]ethanamine
CID 78938385

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride (CID 22283563) is 2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride is CC(CC(O)C(N)CO)c1ccc(Oc2ccccc2OCCCc2ccccc2)cc1.Cl.
What is the InChIKey of 2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride?
The InChIKey is BGRUXRJNUFMBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4.ClH/c1-20(18-25(30)24(28)19-29)22-13-15-23(16-14-22)32-27-12-6-5-11-26(27)31-17-7-10-21-8-3-2-4-9-21;/h2-6,8-9,11-16,20,24-25,29-30H,7,10,17-19,28H2,1H3;1H.
What are the key properties of 2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride?
2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride has a molecular weight of 472.03 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[2-(3-phenylpropoxy)phenoxy]phenyl]hexane-1,3-diol;hydrochloride is sourced from PubChem (CID 22283563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).