2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol

C16H17Cl2NO2 — CID 111449956

IUPAC2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol
SMILESOCC[C@@H](NCc1cc(Cl)cc(Cl)c1O)c1ccccc1
InChIInChI=1S/C16H17Cl2NO2/c17-13-8-12(16(21)14(18)9-13)10-19-15(6-7-20)11-4-2-1-3-5-11/h1-5,8-9,15,19-21H,6-7,10H2/t15-/m1/s1
InChIKeyXCJCGQQJROODEW-OAHLLOKOSA-N
MW326.22 g/mol
LogP3.91
Rot. Bonds6

About 2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol

2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol (PubChem CID 111449956) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol
PubChem CID111449956
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol
SMILESOCC[C@@H](NCc1cc(Cl)cc(Cl)c1O)c1ccccc1
InChIInChI=1S/C16H17Cl2NO2/c17-13-8-12(16(21)14(18)9-13)10-19-15(6-7-20)11-4-2-1-3-5-11/h1-5,8-9,15,19-21H,6-7,10H2/t15-/m1/s1
InChIKeyXCJCGQQJROODEW-OAHLLOKOSA-N
XLogP3.91
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 43674065
2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol
CID 111449211
2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol
CID 43692342
(3R)-3-[(3-chlorothiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 100697175
(3R)-3-[(3,4-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 111449962
(3R)-3-[(2,3-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 111449890
2,4-dichloro-6-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 43207158
(2R)-2-[(2-bromo-5-chlorophenyl)methylamino]-2-phenylethanol
CID 103766335
2,4-dichloro-6-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenol
CID 81380179
(3R)-3-[(2,4-dimethoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 111449960
2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol
CID 81359211
2,4-dichloro-6-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202255

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol (CID 111449956) is 2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol is OCC[C@@H](NCc1cc(Cl)cc(Cl)c1O)c1ccccc1.
What is the InChIKey of 2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol?
The InChIKey is XCJCGQQJROODEW-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c17-13-8-12(16(21)14(18)9-13)10-19-15(6-7-20)11-4-2-1-3-5-11/h1-5,8-9,15,19-21H,6-7,10H2/t15-/m1/s1.
What are the key properties of 2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol?
2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol has a molecular weight of 326.22 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol is sourced from PubChem (CID 111449956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).