(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine

C21H32N2O — CID 158586926

IUPAC(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine
SMILESCN[C@@H](C)[C@H](O)c1ccccc1.CN[C@H](C)[C@@H](C)c1ccccc1
InChIInChI=1S/C11H17N.C10H15NO/c1-9(10(2)12-3)11-7-5-4-6-8-11;1-8(11-2)10(12)9-6-4-3-5-7-9/h4-10,12H,1-3H3;3-8,10-12H,1-2H3/t9-,10-;8-,10-/m10/s1
InChIKeyHTYFBEOMZQYANO-JUIXFVFLSA-N
MW328.50 g/mol
LogP3.73
Rot. Bonds6

About (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine

(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine (PubChem CID 158586926) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine.

Molecular Properties

Compound Name(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine
PubChem CID158586926
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine
SMILESCN[C@@H](C)[C@H](O)c1ccccc1.CN[C@H](C)[C@@H](C)c1ccccc1
InChIInChI=1S/C11H17N.C10H15NO/c1-9(10(2)12-3)11-7-5-4-6-8-11;1-8(11-2)10(12)9-6-4-3-5-7-9/h4-10,12H,1-3H3;3-8,10-12H,1-2H3/t9-,10-;8-,10-/m10/s1
InChIKeyHTYFBEOMZQYANO-JUIXFVFLSA-N
XLogP3.73
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Pseudoephedrine
CID 7028
Ephedrine
CID 9294
Phenylpropanolamine
CID 10297
Ephedrine Hydrochloride
CID 65326
Cathine
CID 441457
Pipradrol
CID 10083
Pseudoephedrine Hydrochloride
CID 9581
Ephedrine Sulfate
CID 5359318
Pronethalol
CID 4930
Phenylpropanolamine Hydrochloride
CID 62943
N-Methylephedrine
CID 4374
DL-Ephedrine
CID 5032

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine?
The IUPAC name of (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine (CID 158586926) is (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine.
What is the SMILES notation for (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine?
The canonical SMILES for (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine is CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@H](C)[C@@H](C)c1ccccc1.
What is the InChIKey of (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine?
The InChIKey is HTYFBEOMZQYANO-JUIXFVFLSA-N. The full InChI is InChI=1S/C11H17N.C10H15NO/c1-9(10(2)12-3)11-7-5-4-6-8-11;1-8(11-2)10(12)9-6-4-3-5-7-9/h4-10,12H,1-3H3;3-8,10-12H,1-2H3/t9-,10-;8-,10-/m10/s1.
What are the key properties of (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine?
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine has a molecular weight of 328.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine is sourced from PubChem (CID 158586926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).