4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol

C26H38Cl2N2O2 — CID 57106804

IUPAC4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol
SMILESCC(C)CN([C@H](CCl)Cc1ccc(O)cc1)N(CC(C)C)[C@H](CCl)Cc1ccc(O)cc1
InChIInChI=1S/C26H38Cl2N2O2/c1-19(2)17-29(23(15-27)13-21-5-9-25(31)10-6-21)30(18-20(3)4)24(16-28)14-22-7-11-26(32)12-8-22/h5-12,19-20,23-24,31-32H,13-18H2,1-4H3/t23-,24-/m0/s1
InChIKeyJJVMXJKOIJHVDV-ZEQRLZLVSA-N
MW481.51 g/mol
LogP5.93
Rot. Bonds13

About 4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol

4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol (PubChem CID 57106804) has the molecular formula C26H38Cl2N2O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol.

Molecular Properties

Compound Name4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol
PubChem CID57106804
Molecular FormulaC26H38Cl2N2O2
Molecular Weight481.51 g/mol
Exact Mass480.23
IUPAC Name4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol
SMILESCC(C)CN([C@H](CCl)Cc1ccc(O)cc1)N(CC(C)C)[C@H](CCl)Cc1ccc(O)cc1
InChIInChI=1S/C26H38Cl2N2O2/c1-19(2)17-29(23(15-27)13-21-5-9-25(31)10-6-21)30(18-20(3)4)24(16-28)14-22-7-11-26(32)12-8-22/h5-12,19-20,23-24,31-32H,13-18H2,1-4H3/t23-,24-/m0/s1
InChIKeyJJVMXJKOIJHVDV-ZEQRLZLVSA-N
XLogP5.93
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[bis(2-methylpropyl)amino]propyl]phenol
CID 82981802
4-[2-methyl-3-[4-(2-methylpropyl)phenyl]propyl]phenol
CID 166697370
4-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]propyl]phenol
CID 82982431
4-(2-amino-4-methylpentyl)phenol
CID 62754924
4-(2,6,8-trimethylnonyl)phenol
CID 155208815
4-(2-aminopropyl)phenol;dihydrobromide
CID 23615767
4-[(2S)-2-aminopropyl]phenol;hydrochloride
CID 90673532
4-[(2S)-2-aminopropyl]phenol;methanol
CID 142971966
4-[2-(3-methylbutylamino)propyl]phenol
CID 115493888
4-[2-(4-hydroxyanilino)propyl]phenol
CID 113322859
4-[[[4-(2-methylpropyl)phenyl]methylamino]methyl]phenol
CID 115688990
4-[methyl(2-methylpropyl)amino]phenol
CID 57245584

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol?
The IUPAC name of 4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol (CID 57106804) is 4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol.
What is the SMILES notation for 4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol?
The canonical SMILES for 4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol is CC(C)CN([C@H](CCl)Cc1ccc(O)cc1)N(CC(C)C)[C@H](CCl)Cc1ccc(O)cc1.
What is the InChIKey of 4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol?
The InChIKey is JJVMXJKOIJHVDV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H38Cl2N2O2/c1-19(2)17-29(23(15-27)13-21-5-9-25(31)10-6-21)30(18-20(3)4)24(16-28)14-22-7-11-26(32)12-8-22/h5-12,19-20,23-24,31-32H,13-18H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of 4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol?
4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol has a molecular weight of 481.51 g/mol, XLogP of 5.93, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-chloro-2-[[[(2S)-1-chloro-3-(4-hydroxyphenyl)propan-2-yl]-(2-methylpropyl)amino]-(2-methylpropyl)amino]propyl]phenol is sourced from PubChem (CID 57106804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).