(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol

C28H35NO2 — CID 46890831

IUPAC(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
SMILESCc1ccccc1[C@@H](OC[C@@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1
InChIInChI=1S/C28H35NO2/c1-20-8-4-7-11-26(20)27(23-14-15-23)31-19-25(30)18-29-28(2,3)17-21-12-13-22-9-5-6-10-24(22)16-21/h4-13,16,23,25,27,29-30H,14-15,17-19H2,1-3H3/t25-,27-/m0/s1
InChIKeyPYNFKKBWKOSQPJ-BDYUSTAISA-N
MW417.59 g/mol
LogP5.59
Rot. Bonds10

About (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol

(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol (PubChem CID 46890831) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
PubChem CID46890831
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
SMILESCc1ccccc1[C@@H](OC[C@@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1
InChIInChI=1S/C28H35NO2/c1-20-8-4-7-11-26(20)27(23-14-15-23)31-19-25(30)18-29-28(2,3)17-21-12-13-22-9-5-6-10-24(22)16-21/h4-13,16,23,25,27,29-30H,14-15,17-19H2,1-3H3/t25-,27-/m0/s1
InChIKeyPYNFKKBWKOSQPJ-BDYUSTAISA-N
XLogP5.59
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol (CID 46890831) is (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol is Cc1ccccc1[C@@H](OC[C@@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1.
What is the InChIKey of (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol?
The InChIKey is PYNFKKBWKOSQPJ-BDYUSTAISA-N. The full InChI is InChI=1S/C28H35NO2/c1-20-8-4-7-11-26(20)27(23-14-15-23)31-19-25(30)18-29-28(2,3)17-21-12-13-22-9-5-6-10-24(22)16-21/h4-13,16,23,25,27,29-30H,14-15,17-19H2,1-3H3/t25-,27-/m0/s1.
What are the key properties of (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol?
(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol has a molecular weight of 417.59 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 46890831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).