(2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol

C20H27NO3 — CID 118253841

IUPAC(2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol
SMILESOCCCN(Cc1ccccc1)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C20H27NO3/c22-13-7-12-21(14-18-8-3-1-4-9-18)15-20(23)17-24-16-19-10-5-2-6-11-19/h1-6,8-11,20,22-23H,7,12-17H2/t20-/m0/s1
InChIKeyVUBUFNCQOHLTKS-FQEVSTJZSA-N
MW329.44 g/mol
LogP2.45
Rot. Bonds11

About (2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol

(2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol (PubChem CID 118253841) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol
PubChem CID118253841
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol
SMILESOCCCN(Cc1ccccc1)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C20H27NO3/c22-13-7-12-21(14-18-8-3-1-4-9-18)15-20(23)17-24-16-19-10-5-2-6-11-19/h1-6,8-11,20,22-23H,7,12-17H2/t20-/m0/s1
InChIKeyVUBUFNCQOHLTKS-FQEVSTJZSA-N
XLogP2.45
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol (CID 118253841) is (2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol is OCCCN(Cc1ccccc1)C[C@H](O)COCc1ccccc1.
What is the InChIKey of (2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is VUBUFNCQOHLTKS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27NO3/c22-13-7-12-21(14-18-8-3-1-4-9-18)15-20(23)17-24-16-19-10-5-2-6-11-19/h1-6,8-11,20,22-23H,7,12-17H2/t20-/m0/s1.
What are the key properties of (2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 329.44 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(3-hydroxypropyl)amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 118253841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).