(2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol

C16H27NO3 — CID 79249364

IUPAC(2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol
SMILESCC(OCC(O)CN[C@H](CO)C(C)C)c1ccccc1
InChIInChI=1S/C16H27NO3/c1-12(2)16(10-18)17-9-15(19)11-20-13(3)14-7-5-4-6-8-14/h4-8,12-13,15-19H,9-11H2,1-3H3/t13?,15?,16-/m1/s1
InChIKeyCKLVOGMTSPQGGF-AVVWSFFYSA-N
MW281.40 g/mol
LogP1.73
Rot. Bonds9

About (2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol

(2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol (PubChem CID 79249364) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol
PubChem CID79249364
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol
SMILESCC(OCC(O)CN[C@H](CO)C(C)C)c1ccccc1
InChIInChI=1S/C16H27NO3/c1-12(2)16(10-18)17-9-15(19)11-20-13(3)14-7-5-4-6-8-14/h4-8,12-13,15-19H,9-11H2,1-3H3/t13?,15?,16-/m1/s1
InChIKeyCKLVOGMTSPQGGF-AVVWSFFYSA-N
XLogP1.73
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol
CID 79250235
1-(3-ethylpentan-2-ylamino)-3-(1-phenylethoxy)propan-2-ol
CID 63837243
1-(1-cyclopropylethylamino)-3-(1-phenylethoxy)propan-2-ol
CID 54938755
1-(1-phenylethoxy)-3-(2,3,3-trimethylbutylamino)propan-2-ol
CID 83142673
1-[1-(furan-2-yl)ethylamino]-3-(1-phenylethoxy)propan-2-ol
CID 60910178
1-(1-phenylethoxy)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79352877
1-(2-methylanilino)-3-(1-phenylethoxy)propan-2-ol
CID 60902275
2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]oxyacetamide
CID 112673959
(2S)-2-[(2-hydroxy-3-methoxypropyl)amino]-3-methylbutan-1-ol
CID 79249235
1-(2-cyclopropylpropylamino)-3-(1-phenylethoxy)propan-2-ol
CID 115591839
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79249781
1-[(2-methylcyclopropyl)amino]-3-(1-phenylethoxy)propan-2-ol
CID 55071380

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol (CID 79249364) is (2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol is CC(OCC(O)CN[C@H](CO)C(C)C)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol?
The InChIKey is CKLVOGMTSPQGGF-AVVWSFFYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12(2)16(10-18)17-9-15(19)11-20-13(3)14-7-5-4-6-8-14/h4-8,12-13,15-19H,9-11H2,1-3H3/t13?,15?,16-/m1/s1.
What are the key properties of (2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol?
(2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol has a molecular weight of 281.40 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 79249364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).