(2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol

C17H29NO2 — CID 79250497

IUPAC(2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol
SMILESCC(C)Cc1ccc(C(O)CN[C@H](CO)C(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-12(2)9-14-5-7-15(8-6-14)17(20)10-18-16(11-19)13(3)4/h5-8,12-13,16-20H,9-11H2,1-4H3/t16-,17?/m1/s1
InChIKeyMIUWPGJERKWWRF-TZHYSIJRSA-N
MW279.42 g/mol
LogP2.53
Rot. Bonds8

About (2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol

(2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol (PubChem CID 79250497) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol
PubChem CID79250497
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol
SMILESCC(C)Cc1ccc(C(O)CN[C@H](CO)C(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-12(2)9-14-5-7-15(8-6-14)17(20)10-18-16(11-19)13(3)4/h5-8,12-13,16-20H,9-11H2,1-4H3/t16-,17?/m1/s1
InChIKeyMIUWPGJERKWWRF-TZHYSIJRSA-N
XLogP2.53
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-methoxy-3-methylbutan-2-yl)amino]-1-[4-(2-methylpropyl)phenyl]ethanol
CID 65048916
1-[4-(2-methylpropyl)phenyl]-2-(propan-2-ylamino)ethanol
CID 60903668
3-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]butan-1-ol
CID 83177309
1-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]propan-2-ol
CID 60909721
(2S)-2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutan-1-ol
CID 79250265
1-[4-(2-methylpropyl)phenyl]-2-(2,3,3-trimethylbutylamino)ethanol
CID 83142065
4-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol
CID 66091850
5-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-methylpentan-1-ol
CID 106160005
1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol
CID 60903530
2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 106229712
2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-1-thiophen-3-ylethanol
CID 103785241
1-[4-(2-methylpropyl)phenyl]-2-(pentylamino)ethanol
CID 60896684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol (CID 79250497) is (2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol is CC(C)Cc1ccc(C(O)CN[C@H](CO)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol?
The InChIKey is MIUWPGJERKWWRF-TZHYSIJRSA-N. The full InChI is InChI=1S/C17H29NO2/c1-12(2)9-14-5-7-15(8-6-14)17(20)10-18-16(11-19)13(3)4/h5-8,12-13,16-20H,9-11H2,1-4H3/t16-,17?/m1/s1.
What are the key properties of (2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol?
(2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol has a molecular weight of 279.42 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 79250497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).