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

C9H21NO2 — CID 79249473

IUPAC(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCC(C)(C)O
InChIInChI=1S/C9H21NO2/c1-7(2)8(5-11)10-6-9(3,4)12/h7-8,10-12H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyJWZHTPZLFRSTGK-MRVPVSSYSA-N
MW175.27 g/mol
LogP0.36
Rot. Bonds5

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

(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol (PubChem CID 79249473) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol
PubChem CID79249473
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCC(C)(C)O
InChIInChI=1S/C9H21NO2/c1-7(2)8(5-11)10-6-9(3,4)12/h7-8,10-12H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyJWZHTPZLFRSTGK-MRVPVSSYSA-N
XLogP0.36
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol (CID 79249473) is (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NCC(C)(C)O.
What is the InChIKey of (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol?
The InChIKey is JWZHTPZLFRSTGK-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-7(2)8(5-11)10-6-9(3,4)12/h7-8,10-12H,5-6H2,1-4H3/t8-/m1/s1.
What are the key properties of (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol?
(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbutan-1-ol has a molecular weight of 175.27 g/mol, XLogP of 0.36, 5 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-methylpropyl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 79249473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).