(1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol

C13H21NO — CID 40580632

IUPAC(1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol
SMILESCc1ccc([C@@H](O)[C@H](C)NC(C)C)cc1
InChIInChI=1S/C13H21NO/c1-9(2)14-11(4)13(15)12-7-5-10(3)6-8-12/h5-9,11,13-15H,1-4H3/t11-,13-/m0/s1
InChIKeyMDCBURXXBZEVGT-AAEUAGOBSA-N
MW207.32 g/mol
LogP2.41
Rot. Bonds4

About (1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol

(1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol (PubChem CID 40580632) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol
PubChem CID40580632
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol
SMILESCc1ccc([C@@H](O)[C@H](C)NC(C)C)cc1
InChIInChI=1S/C13H21NO/c1-9(2)14-11(4)13(15)12-7-5-10(3)6-8-12/h5-9,11,13-15H,1-4H3/t11-,13-/m0/s1
InChIKeyMDCBURXXBZEVGT-AAEUAGOBSA-N
XLogP2.41
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Cathine
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Pseudoephedrine Hydrochloride
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Ephedrine Sulfate
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CID 5606
Pronethalol
CID 4930
Phenylpropanolamine Hydrochloride
CID 62943
N-Methylephedrine
CID 4374

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of (1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol (CID 40580632) is (1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for (1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for (1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol is Cc1ccc([C@@H](O)[C@H](C)NC(C)C)cc1.
What is the InChIKey of (1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is MDCBURXXBZEVGT-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H21NO/c1-9(2)14-11(4)13(15)12-7-5-10(3)6-8-12/h5-9,11,13-15H,1-4H3/t11-,13-/m0/s1.
What are the key properties of (1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol?
(1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 207.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 40580632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).