(2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane

C14H30N2O — CID 157166148

IUPAC(2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane
SMILESC.CC1(C)CC2C[C@@](C)(CN2C[C@@H](O)CN)C1
InChIInChI=1S/C13H26N2O.CH4/c1-12(2)4-10-5-13(3,8-12)9-15(10)7-11(16)6-14;/h10-11,16H,4-9,14H2,1-3H3;1H4/t10?,11-,13+;/m0./s1
InChIKeyAMXYLKCIEJTGPO-NOQQNKFGSA-N
MW242.41 g/mol
LogP1.84
Rot. Bonds3

About (2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane

(2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane (PubChem CID 157166148) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is (2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane.

Molecular Properties

Compound Name(2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane
PubChem CID157166148
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name(2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane
SMILESC.CC1(C)CC2C[C@@](C)(CN2C[C@@H](O)CN)C1
InChIInChI=1S/C13H26N2O.CH4/c1-12(2)4-10-5-13(3,8-12)9-15(10)7-11(16)6-14;/h10-11,16H,4-9,14H2,1-3H3;1H4/t10?,11-,13+;/m0./s1
InChIKeyAMXYLKCIEJTGPO-NOQQNKFGSA-N
XLogP1.84
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane?
The IUPAC name of (2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane (CID 157166148) is (2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane.
What is the SMILES notation for (2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane?
The canonical SMILES for (2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane is C.CC1(C)CC2C[C@@](C)(CN2C[C@@H](O)CN)C1.
What is the InChIKey of (2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane?
The InChIKey is AMXYLKCIEJTGPO-NOQQNKFGSA-N. The full InChI is InChI=1S/C13H26N2O.CH4/c1-12(2)4-10-5-13(3,8-12)9-15(10)7-11(16)6-14;/h10-11,16H,4-9,14H2,1-3H3;1H4/t10?,11-,13+;/m0./s1.
What are the key properties of (2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane?
(2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane has a molecular weight of 242.41 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol;methane is sourced from PubChem (CID 157166148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).