2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol

C16H18ClNO2 — CID 115907196

IUPAC2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol
SMILESOCC(Cc1ccccc1)NCc1cccc(Cl)c1O
InChIInChI=1S/C16H18ClNO2/c17-15-8-4-7-13(16(15)20)10-18-14(11-19)9-12-5-2-1-3-6-12/h1-8,14,18-20H,9-11H2
InChIKeyQQOSTGSGPORIGM-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.74
Rot. Bonds6

About 2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol

2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol (PubChem CID 115907196) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol
PubChem CID115907196
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol
SMILESOCC(Cc1ccccc1)NCc1cccc(Cl)c1O
InChIInChI=1S/C16H18ClNO2/c17-15-8-4-7-13(16(15)20)10-18-14(11-19)9-12-5-2-1-3-6-12/h1-8,14,18-20H,9-11H2
InChIKeyQQOSTGSGPORIGM-UHFFFAOYSA-N
XLogP2.74
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.74
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

(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703
2-[(2,6-dichlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 63260434
4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol
CID 107860798
(2S)-2-[(2-chloro-4-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610186
(2S)-2-[(2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610215
2-[(5-bromo-2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 103793106
(2R)-3-phenyl-2-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol
CID 107860780
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610113
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
(2R)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 104922916

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol (CID 115907196) is 2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol is OCC(Cc1ccccc1)NCc1cccc(Cl)c1O.
What is the InChIKey of 2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol?
The InChIKey is QQOSTGSGPORIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-15-8-4-7-13(16(15)20)10-18-14(11-19)9-12-5-2-1-3-6-12/h1-8,14,18-20H,9-11H2.
What are the key properties of 2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol?
2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol has a molecular weight of 291.78 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 115907196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).