(2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol

C12H25NO — CID 96784232

IUPAC(2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol
SMILESC[C@@H]1CC(NCC[C@@H](C)O)C[C@@H](C)C1
InChIInChI=1S/C12H25NO/c1-9-6-10(2)8-12(7-9)13-5-4-11(3)14/h9-14H,4-8H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyVCRMJIHTRUEYKE-GARJFASQSA-N
MW199.34 g/mol
LogP2.17
Rot. Bonds4

About (2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol

(2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol (PubChem CID 96784232) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol
PubChem CID96784232
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol
SMILESC[C@@H]1CC(NCC[C@@H](C)O)C[C@@H](C)C1
InChIInChI=1S/C12H25NO/c1-9-6-10(2)8-12(7-9)13-5-4-11(3)14/h9-14H,4-8H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyVCRMJIHTRUEYKE-GARJFASQSA-N
XLogP2.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol?
The IUPAC name of (2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol (CID 96784232) is (2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol.
What is the SMILES notation for (2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol?
The canonical SMILES for (2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol is C[C@@H]1CC(NCC[C@@H](C)O)C[C@@H](C)C1.
What is the InChIKey of (2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol?
The InChIKey is VCRMJIHTRUEYKE-GARJFASQSA-N. The full InChI is InChI=1S/C12H25NO/c1-9-6-10(2)8-12(7-9)13-5-4-11(3)14/h9-14H,4-8H2,1-3H3/t9-,10-,11+/m0/s1.
What are the key properties of (2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol?
(2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol has a molecular weight of 199.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[(3S,5S)-3,5-dimethylcyclohexyl]amino]butan-2-ol is sourced from PubChem (CID 96784232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).