(1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one

C26H38N2O4 — CID 134210485

IUPAC(1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.C[C@@H](N)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H25NO3.C9H13NO/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;1-7(10)9(11)8-5-3-2-4-6-8/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;2-7,9,11H,10H2,1H3/t12-;7-,9-/m01/s1
InChIKeySRFSOHDXVQRAKS-SKQYVCNDSA-N
MW442.60 g/mol
LogP3.40
Rot. Bonds7

About (1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one

(1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 134210485) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID134210485
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name(1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.C[C@@H](N)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H25NO3.C9H13NO/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;1-7(10)9(11)8-5-3-2-4-6-8/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;2-7,9,11H,10H2,1H3/t12-;7-,9-/m01/s1
InChIKeySRFSOHDXVQRAKS-SKQYVCNDSA-N
XLogP3.40
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 117068983
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one
CID 97356828
1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
CID 97356918
benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 170341081
4-(2-hydroxy-2-phenylethoxy)-2,3-dihydroinden-1-one
CID 63091023
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-propan-2-yl-3,4-dihydroquinolin-2-one
CID 135213483
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
1-(tert-butylamino)-3-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)propan-2-ol;hydrochloride
CID 13332767
3-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-pyridazin-6-one
CID 21246134

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 134210485) is (1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one is CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.C[C@@H](N)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SRFSOHDXVQRAKS-SKQYVCNDSA-N. The full InChI is InChI=1S/C17H25NO3.C9H13NO/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;1-7(10)9(11)8-5-3-2-4-6-8/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;2-7,9,11H,10H2,1H3/t12-;7-,9-/m01/s1.
What are the key properties of (1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one?
(1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 442.60 g/mol, XLogP of 3.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 134210485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).