(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol

C16H17BrClNO — CID 102610113

IUPAC(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)NCc1ccc(Cl)cc1Br
InChIInChI=1S/C16H17BrClNO/c17-16-9-14(18)7-6-13(16)10-19-15(11-20)8-12-4-2-1-3-5-12/h1-7,9,15,19-20H,8,10-11H2/t15-/m0/s1
InChIKeyJTFXKMRZMCNUJO-HNNXBMFYSA-N
MW354.68 g/mol
LogP3.80
Rot. Bonds6

About (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol

(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol (PubChem CID 102610113) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol
PubChem CID102610113
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)NCc1ccc(Cl)cc1Br
InChIInChI=1S/C16H17BrClNO/c17-16-9-14(18)7-6-13(16)10-19-15(11-20)8-12-4-2-1-3-5-12/h1-7,9,15,19-20H,8,10-11H2/t15-/m0/s1
InChIKeyJTFXKMRZMCNUJO-HNNXBMFYSA-N
XLogP3.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromo-2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 103793106
(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703
2-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 63261455
(2S)-2-[(2-chloro-4-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610186
(2R)-2-[(2,5-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 104922865
(2S)-2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610133
2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 81002992
2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 65323842
4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol
CID 107860798
2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol
CID 115907196
2-[(2,6-dichlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 63260434
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922947

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol (CID 102610113) is (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol is OC[C@H](Cc1ccccc1)NCc1ccc(Cl)cc1Br.
What is the InChIKey of (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol?
The InChIKey is JTFXKMRZMCNUJO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c17-16-9-14(18)7-6-13(16)10-19-15(11-20)8-12-4-2-1-3-5-12/h1-7,9,15,19-20H,8,10-11H2/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol?
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol has a molecular weight of 354.68 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol is sourced from PubChem (CID 102610113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).