(2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride

C27H34ClNO4 — CID 159124710

IUPAC(2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride
SMILESCOc1ccc(C(CCCC[C@H](O)C(N)Oc2ccccc2)c2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C27H33NO4.ClH/c1-30-22-16-12-20(13-17-22)25(21-14-18-23(31-2)19-15-21)10-6-7-11-26(29)27(28)32-24-8-4-3-5-9-24;/h3-5,8-9,12-19,25-27,29H,6-7,10-11,28H2,1-2H3;1H/t26-,27?;/m0./s1
InChIKeyBSBMQUIZFKGULY-DDXKXVGSSA-N
MW472.03 g/mol
LogP5.54
Rot. Bonds12

About (2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride

(2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride (PubChem CID 159124710) has the molecular formula C27H34ClNO4 and a molecular weight of 472.03 g/mol. Its IUPAC name is (2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride
PubChem CID159124710
Molecular FormulaC27H34ClNO4
Molecular Weight472.03 g/mol
Exact Mass471.22
IUPAC Name(2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride
SMILESCOc1ccc(C(CCCC[C@H](O)C(N)Oc2ccccc2)c2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C27H33NO4.ClH/c1-30-22-16-12-20(13-17-22)25(21-14-18-23(31-2)19-15-21)10-6-7-11-26(29)27(28)32-24-8-4-3-5-9-24;/h3-5,8-9,12-19,25-27,29H,6-7,10-11,28H2,1-2H3;1H/t26-,27?;/m0./s1
InChIKeyBSBMQUIZFKGULY-DDXKXVGSSA-N
XLogP5.54
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid
CID 154450532
1-amino-5-anilino-1-phenoxypentan-2-ol
CID 20520933
1-amino-4-methyl-1-phenoxypentan-2-ol
CID 20505639
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-amino-5-(2,6-dimethylanilino)-1-phenoxypentan-2-ol
CID 20520919
anisole;1-phenoxyethanol
CID 143208941
(1S,2R)-1-amino-1-(4-methoxyphenyl)-3-phenylpropan-2-ol
CID 171267031
1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol
CID 11604503
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
1-(4-methoxyphenyl)decane-1,2-diol
CID 77411526

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride?
The IUPAC name of (2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride (CID 159124710) is (2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride.
What is the SMILES notation for (2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride?
The canonical SMILES for (2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride is COc1ccc(C(CCCC[C@H](O)C(N)Oc2ccccc2)c2ccc(OC)cc2)cc1.Cl.
What is the InChIKey of (2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride?
The InChIKey is BSBMQUIZFKGULY-DDXKXVGSSA-N. The full InChI is InChI=1S/C27H33NO4.ClH/c1-30-22-16-12-20(13-17-22)25(21-14-18-23(31-2)19-15-21)10-6-7-11-26(29)27(28)32-24-8-4-3-5-9-24;/h3-5,8-9,12-19,25-27,29H,6-7,10-11,28H2,1-2H3;1H/t26-,27?;/m0./s1.
What are the key properties of (2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride?
(2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride has a molecular weight of 472.03 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride is sourced from PubChem (CID 159124710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).