(1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol

C21H26BrNO — CID 31196420

IUPAC(1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol
SMILESO[C@H](c1ccc(Br)cc1)[C@@H](CN1CCCCCC1)c1ccccc1
InChIInChI=1S/C21H26BrNO/c22-19-12-10-18(11-13-19)21(24)20(17-8-4-3-5-9-17)16-23-14-6-1-2-7-15-23/h3-5,8-13,20-21,24H,1-2,6-7,14-16H2/t20-,21+/m0/s1
InChIKeyQBTHZBCVENWEHX-LEWJYISDSA-N
MW388.35 g/mol
LogP5.14
Rot. Bonds5

About (1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol

(1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol (PubChem CID 31196420) has the molecular formula C21H26BrNO and a molecular weight of 388.35 g/mol. Its IUPAC name is (1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol
PubChem CID31196420
Molecular FormulaC21H26BrNO
Molecular Weight388.35 g/mol
Exact Mass387.12
IUPAC Name(1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol
SMILESO[C@H](c1ccc(Br)cc1)[C@@H](CN1CCCCCC1)c1ccccc1
InChIInChI=1S/C21H26BrNO/c22-19-12-10-18(11-13-19)21(24)20(17-8-4-3-5-9-17)16-23-14-6-1-2-7-15-23/h3-5,8-13,20-21,24H,1-2,6-7,14-16H2/t20-,21+/m0/s1
InChIKeyQBTHZBCVENWEHX-LEWJYISDSA-N
XLogP5.14
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 3102574
(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 822969
1-(4-bromophenyl)-2-pyrrolidin-1-ylethanol
CID 66874094
(1S,2S)-1-(4-chlorophenyl)-3-morpholin-4-yl-2-phenylpropan-1-ol
CID 911541
1-(3-fluoro-4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol;hydrochloride
CID 3066416
(1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol
CID 72547202
2-(azepan-1-yl)-1-(4-bromophenyl)ethanamine
CID 16643571
(1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol
CID 118675731
(1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
CID 6681499
1-[(2R)-3-ethyl-2-phenylpentyl]pyrrolidine
CID 71001431
(2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile
CID 94173528
(2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile
CID 94173527

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol?
The IUPAC name of (1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol (CID 31196420) is (1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol.
What is the SMILES notation for (1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol?
The canonical SMILES for (1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol is O[C@H](c1ccc(Br)cc1)[C@@H](CN1CCCCCC1)c1ccccc1.
What is the InChIKey of (1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol?
The InChIKey is QBTHZBCVENWEHX-LEWJYISDSA-N. The full InChI is InChI=1S/C21H26BrNO/c22-19-12-10-18(11-13-19)21(24)20(17-8-4-3-5-9-17)16-23-14-6-1-2-7-15-23/h3-5,8-13,20-21,24H,1-2,6-7,14-16H2/t20-,21+/m0/s1.
What are the key properties of (1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol?
(1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol has a molecular weight of 388.35 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol is sourced from PubChem (CID 31196420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).