2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol

C24H32ClNO3 — CID 7872369

IUPAC2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol
SMILESC[C@H](OC[C@H](O)CN(Cc1ccccc1O)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClNO3/c1-18(19-11-13-21(25)14-12-19)29-17-23(27)16-26(22-8-3-2-4-9-22)15-20-7-5-6-10-24(20)28/h5-7,10-14,18,22-23,27-28H,2-4,8-9,15-17H2,1H3/t18-,23+/m0/s1
InChIKeyPCQAVHYILBMYFS-FDDCHVKYSA-N
MW417.98 g/mol
LogP5.32
Rot. Bonds9

About 2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol

2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol (PubChem CID 7872369) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is 2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol
PubChem CID7872369
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol
SMILESC[C@H](OC[C@H](O)CN(Cc1ccccc1O)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClNO3/c1-18(19-11-13-21(25)14-12-19)29-17-23(27)16-26(22-8-3-2-4-9-22)15-20-7-5-6-10-24(20)28/h5-7,10-14,18,22-23,27-28H,2-4,8-9,15-17H2,1H3/t18-,23+/m0/s1
InChIKeyPCQAVHYILBMYFS-FDDCHVKYSA-N
XLogP5.32
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.98
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium
CID 7872368
2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol
CID 7872383
(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 7872753
(1R)-2-[benzyl(cyclohexyl)amino]-1-(4-chlorophenyl)ethanol
CID 92858666
1-(4-chlorophenoxy)-3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol
CID 46007702
2-[[cycloheptyl(propan-2-yl)amino]methyl]phenol
CID 158739786
(2S)-1-[(4-chlorophenyl)methoxy]-3-[cyclohexyl(ethyl)amino]propan-2-ol
CID 2392576
2-chloro-6-[[cyclopentyl(2-methylpropyl)amino]methyl]phenol
CID 112616382
1-[3-[1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperidin-3-ol
CID 4801613
[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11920484
[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7907512
1-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-3-propan-2-yloxypropan-2-ol
CID 78832763

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol?
The IUPAC name of 2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol (CID 7872369) is 2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol.
What is the SMILES notation for 2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol?
The canonical SMILES for 2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol is C[C@H](OC[C@H](O)CN(Cc1ccccc1O)C1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol?
The InChIKey is PCQAVHYILBMYFS-FDDCHVKYSA-N. The full InChI is InChI=1S/C24H32ClNO3/c1-18(19-11-13-21(25)14-12-19)29-17-23(27)16-26(22-8-3-2-4-9-22)15-20-7-5-6-10-24(20)28/h5-7,10-14,18,22-23,27-28H,2-4,8-9,15-17H2,1H3/t18-,23+/m0/s1.
What are the key properties of 2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol?
2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol has a molecular weight of 417.98 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol is sourced from PubChem (CID 7872369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).