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

C16H18BrNO — CID 118675731

IUPAC(1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol
SMILESCNC[C@H](c1ccc(Br)cc1)[C@H](O)c1ccccc1
InChIInChI=1S/C16H18BrNO/c1-18-11-15(12-7-9-14(17)10-8-12)16(19)13-5-3-2-4-6-13/h2-10,15-16,18-19H,11H2,1H3/t15-,16-/m1/s1
InChIKeyYJAZOWWLVHACQJ-HZPDHXFCSA-N
MW320.23 g/mol
LogP3.49
Rot. Bonds5

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

(1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol (PubChem CID 118675731) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is (1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol
PubChem CID118675731
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name(1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol
SMILESCNC[C@H](c1ccc(Br)cc1)[C@H](O)c1ccccc1
InChIInChI=1S/C16H18BrNO/c1-18-11-15(12-7-9-14(17)10-8-12)16(19)13-5-3-2-4-6-13/h2-10,15-16,18-19H,11H2,1H3/t15-,16-/m1/s1
InChIKeyYJAZOWWLVHACQJ-HZPDHXFCSA-N
XLogP3.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropan-1-ol
CID 20631903
(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropan-1-ol;hydrochloride
CID 68765069
(1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol
CID 88869712
(1S)-1-(4-bromophenyl)-2-(methylamino)ethanol
CID 39247728
1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 118675472
(1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol
CID 31196420
(2R)-2-(methylaminomethyl)-1-phenylpropane-1,3-diol
CID 67123250
(1R)-1-(4-fluorophenyl)-3-(methylamino)-2-naphthalen-2-ylpropan-1-ol
CID 67204623
(S)-(4-bromophenyl)-phenylmethanol
CID 778571
3-(methylamino)-2-naphthalen-2-yl-1-pyridin-4-ylpropan-1-ol
CID 118675562
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
(1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol
CID 72547202

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol?
The IUPAC name of (1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol (CID 118675731) is (1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol.
What is the SMILES notation for (1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol?
The canonical SMILES for (1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol is CNC[C@H](c1ccc(Br)cc1)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol?
The InChIKey is YJAZOWWLVHACQJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-18-11-15(12-7-9-14(17)10-8-12)16(19)13-5-3-2-4-6-13/h2-10,15-16,18-19H,11H2,1H3/t15-,16-/m1/s1.
What are the key properties of (1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol?
(1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol has a molecular weight of 320.23 g/mol, XLogP of 3.49, 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-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol is sourced from PubChem (CID 118675731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).