(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol

C13H21NO2 — CID 9159080

IUPAC(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
SMILESCc1cc(OC[C@@H](O)CN)ccc1C(C)C
InChIInChI=1S/C13H21NO2/c1-9(2)13-5-4-12(6-10(13)3)16-8-11(15)7-14/h4-6,9,11,15H,7-8,14H2,1-3H3/t11-/m0/s1
InChIKeyBUKXYRXXXUCVFN-NSHDSACASA-N
MW223.32 g/mol
LogP1.82
Rot. Bonds5

About (2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol

(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol (PubChem CID 9159080) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
PubChem CID9159080
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
SMILESCc1cc(OC[C@@H](O)CN)ccc1C(C)C
InChIInChI=1S/C13H21NO2/c1-9(2)13-5-4-12(6-10(13)3)16-8-11(15)7-14/h4-6,9,11,15H,7-8,14H2,1-3H3/t11-/m0/s1
InChIKeyBUKXYRXXXUCVFN-NSHDSACASA-N
XLogP1.82
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(methylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 43188013
1-(dimethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 3719845
1-(diethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 4597513
(2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
CID 7460208
1-(diethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 45124676
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 782845
(2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 2134492
(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6952514
1-[2-hydroxy-3-(3-methyl-4-propan-2-ylphenoxy)propyl]pyrrolidine-2,5-dione
CID 132585786
1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 2853018
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 43537580
1-amino-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 16642374

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol (CID 9159080) is (2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol is Cc1cc(OC[C@@H](O)CN)ccc1C(C)C.
What is the InChIKey of (2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is BUKXYRXXXUCVFN-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(2)13-5-4-12(6-10(13)3)16-8-11(15)7-14/h4-6,9,11,15H,7-8,14H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 223.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 9159080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).