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

C16H17BrClNO — CID 86288600

IUPAC(1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol
SMILESCNC[C@H](c1ccc(Br)c(Cl)c1)[C@H](O)c1ccccc1
InChIInChI=1S/C16H17BrClNO/c1-19-10-13(12-7-8-14(17)15(18)9-12)16(20)11-5-3-2-4-6-11/h2-9,13,16,19-20H,10H2,1H3/t13-,16-/m1/s1
InChIKeyYYXLUZNBTYTCJI-CZUORRHYSA-N
MW354.68 g/mol
LogP4.14
Rot. Bonds5

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

(1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol (PubChem CID 86288600) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is (1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol
PubChem CID86288600
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name(1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol
SMILESCNC[C@H](c1ccc(Br)c(Cl)c1)[C@H](O)c1ccccc1
InChIInChI=1S/C16H17BrClNO/c1-19-10-13(12-7-8-14(17)15(18)9-12)16(20)11-5-3-2-4-6-11/h2-9,13,16,19-20H,10H2,1H3/t13-,16-/m1/s1
InChIKeyYYXLUZNBTYTCJI-CZUORRHYSA-N
XLogP4.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-Bromophenyl)-1-[(4-hydroxybutyl)amino]-2-phenylheptan-3-ol
CID 16193814
3-(4-Bromophenyl)-1-[(4-hydroxybutyl)amino]-6-methyl-2-phenylheptan-3-ol
CID 16193816
(1S)-2-(3-chloro-4-fluorophenyl)-3-(methylamino)-1-phenylpropan-1-ol
CID 118689233
4-{[3-(4-Bromophenyl)-3-hydroxy-2-phenylbutyl]amino}butan-1-ol
CID 16193869
3-(4-Bromophenyl)-1-[(4-hydroxybutyl)amino]-2-phenylnonan-3-ol
CID 16193796
3-(4-Bromophenyl)-1-[(4-hydroxybutyl)amino]-2-phenylpentan-3-ol
CID 16193815
(1R,2R)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol
CID 86287819
(1R,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol
CID 86288367
(1R,2R)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 118675608
(1S,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 118675622
(1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 118675661
(1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol
CID 118675731

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol?
The IUPAC name of (1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol (CID 86288600) is (1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol.
What is the SMILES notation for (1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol?
The canonical SMILES for (1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol is CNC[C@H](c1ccc(Br)c(Cl)c1)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol?
The InChIKey is YYXLUZNBTYTCJI-CZUORRHYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-19-10-13(12-7-8-14(17)15(18)9-12)16(20)11-5-3-2-4-6-11/h2-9,13,16,19-20H,10H2,1H3/t13-,16-/m1/s1.
What are the key properties of (1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol?
(1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol has a molecular weight of 354.68 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(4-bromo-3-chlorophenyl)-3-(methylamino)-1-phenylpropan-1-ol is sourced from PubChem (CID 86288600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).