(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol

C14H23NO3 — CID 41474772

IUPAC(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol
SMILESCC[C@@H](CO)NC[C@H](O)COc1ccc(C)cc1
InChIInChI=1S/C14H23NO3/c1-3-12(9-16)15-8-13(17)10-18-14-6-4-11(2)5-7-14/h4-7,12-13,15-17H,3,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyCFNYZYURLSXHPV-STQMWFEESA-N
MW253.34 g/mol
LogP1.10
Rot. Bonds8

About (2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol

(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol (PubChem CID 41474772) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol
PubChem CID41474772
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol
SMILESCC[C@@H](CO)NC[C@H](O)COc1ccc(C)cc1
InChIInChI=1S/C14H23NO3/c1-3-12(9-16)15-8-13(17)10-18-14-6-4-11(2)5-7-14/h4-7,12-13,15-17H,3,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyCFNYZYURLSXHPV-STQMWFEESA-N
XLogP1.10
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol
CID 25186198
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65314255
(2R)-2-[[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butan-1-ol
CID 2141740
1-(1-cyclopropylethylamino)-3-(4-methylphenoxy)propan-2-ol
CID 54938847
1-[1-(4-methylphenyl)propylamino]-3-(4-propylphenoxy)propan-2-ol
CID 138960105
2-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]amino]butan-1-ol
CID 82313988
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876
1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride
CID 138960102
3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
CID 58892559

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol (CID 41474772) is (2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol is CC[C@@H](CO)NC[C@H](O)COc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol?
The InChIKey is CFNYZYURLSXHPV-STQMWFEESA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-12(9-16)15-8-13(17)10-18-14-6-4-11(2)5-7-14/h4-7,12-13,15-17H,3,8-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol?
(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol has a molecular weight of 253.34 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol is sourced from PubChem (CID 41474772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).