4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol

C25H27Cl2NO3 — CID 18645339

IUPAC4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol
SMILESC[C@H](Cc1ccc(O)cc1)N(C[C@H](O)c1cccc(Cl)c1)C[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C25H27Cl2NO3/c1-17(12-18-8-10-23(29)11-9-18)28(15-24(30)19-4-2-6-21(26)13-19)16-25(31)20-5-3-7-22(27)14-20/h2-11,13-14,17,24-25,29-31H,12,15-16H2,1H3/t17-,24+,25+/m1/s1
InChIKeyNGENWRCJTDTEEE-XATISFHKSA-N
MW460.40 g/mol
LogP5.40
Rot. Bonds9

About 4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol

4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol (PubChem CID 18645339) has the molecular formula C25H27Cl2NO3 and a molecular weight of 460.40 g/mol. Its IUPAC name is 4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol.

Molecular Properties

Compound Name4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol
PubChem CID18645339
Molecular FormulaC25H27Cl2NO3
Molecular Weight460.40 g/mol
Exact Mass459.14
IUPAC Name4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol
SMILESC[C@H](Cc1ccc(O)cc1)N(C[C@H](O)c1cccc(Cl)c1)C[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C25H27Cl2NO3/c1-17(12-18-8-10-23(29)11-9-18)28(15-24(30)19-4-2-6-21(26)13-19)16-25(31)20-5-3-7-22(27)14-20/h2-11,13-14,17,24-25,29-31H,12,15-16H2,1H3/t17-,24+,25+/m1/s1
InChIKeyNGENWRCJTDTEEE-XATISFHKSA-N
XLogP5.40
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol
CID 54457072
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate
CID 70381331
4-[2-[bis(2-methylpropyl)amino]propyl]phenol
CID 82981802
methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 21276521
1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol
CID 154369701
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid
CID 69053548
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
1-[[2-(3-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropan-2-ol
CID 111496501

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol?
The IUPAC name of 4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol (CID 18645339) is 4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol.
What is the SMILES notation for 4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol?
The canonical SMILES for 4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol is C[C@H](Cc1ccc(O)cc1)N(C[C@H](O)c1cccc(Cl)c1)C[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of 4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol?
The InChIKey is NGENWRCJTDTEEE-XATISFHKSA-N. The full InChI is InChI=1S/C25H27Cl2NO3/c1-17(12-18-8-10-23(29)11-9-18)28(15-24(30)19-4-2-6-21(26)13-19)16-25(31)20-5-3-7-22(27)14-20/h2-11,13-14,17,24-25,29-31H,12,15-16H2,1H3/t17-,24+,25+/m1/s1.
What are the key properties of 4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol?
4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol has a molecular weight of 460.40 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol is sourced from PubChem (CID 18645339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).