(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride

C29H37Cl2NO3 — CID 44522819

IUPAC(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride
SMILESC[C@H](Cc1ccc(OCCCCCCOc2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C29H36ClNO3.ClH/c1-23(31-22-29(32)25-10-9-11-26(30)21-25)20-24-14-16-28(17-15-24)34-19-8-3-2-7-18-33-27-12-5-4-6-13-27;/h4-6,9-17,21,23,29,31-32H,2-3,7-8,18-20,22H2,1H3;1H/t23-,29+;/m1./s1
InChIKeyJTMJWEZQLXCRED-BNXXYTHISA-N
MW518.53 g/mol
LogP7.03
Rot. Bonds15

About (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride

(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride (PubChem CID 44522819) has the molecular formula C29H37Cl2NO3 and a molecular weight of 518.53 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride
PubChem CID44522819
Molecular FormulaC29H37Cl2NO3
Molecular Weight518.53 g/mol
Exact Mass517.22
IUPAC Name(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride
SMILESC[C@H](Cc1ccc(OCCCCCCOc2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C29H36ClNO3.ClH/c1-23(31-22-29(32)25-10-9-11-26(30)21-25)20-24-14-16-28(17-15-24)34-19-8-3-2-7-18-33-27-12-5-4-6-13-27;/h4-6,9-17,21,23,29,31-32H,2-3,7-8,18-20,22H2,1H3;1H/t23-,29+;/m1./s1
InChIKeyJTMJWEZQLXCRED-BNXXYTHISA-N
XLogP7.03
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The IUPAC name of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride (CID 44522819) is (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride is C[C@H](Cc1ccc(OCCCCCCOc2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The InChIKey is JTMJWEZQLXCRED-BNXXYTHISA-N. The full InChI is InChI=1S/C29H36ClNO3.ClH/c1-23(31-22-29(32)25-10-9-11-26(30)21-25)20-24-14-16-28(17-15-24)34-19-8-3-2-7-18-33-27-12-5-4-6-13-27;/h4-6,9-17,21,23,29,31-32H,2-3,7-8,18-20,22H2,1H3;1H/t23-,29+;/m1./s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride?
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride has a molecular weight of 518.53 g/mol, XLogP of 7.03, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride is sourced from PubChem (CID 44522819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).