(3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol

C15H25NO2 — CID 97046343

IUPAC(3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOC[C@](C)(CCO)NCc1c(C)cccc1C
InChIInChI=1S/C15H25NO2/c1-12-6-5-7-13(2)14(12)10-16-15(3,8-9-17)11-18-4/h5-7,16-17H,8-11H2,1-4H3/t15-/m0/s1
InChIKeyQNFZDYOMHLNSIO-HNNXBMFYSA-N
MW251.37 g/mol
LogP2.18
Rot. Bonds7

About (3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol

(3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol (PubChem CID 97046343) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
PubChem CID97046343
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOC[C@](C)(CCO)NCc1c(C)cccc1C
InChIInChI=1S/C15H25NO2/c1-12-6-5-7-13(2)14(12)10-16-15(3,8-9-17)11-18-4/h5-7,16-17H,8-11H2,1-4H3/t15-/m0/s1
InChIKeyQNFZDYOMHLNSIO-HNNXBMFYSA-N
XLogP2.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The IUPAC name of (3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol (CID 97046343) is (3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol.
What is the SMILES notation for (3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The canonical SMILES for (3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol is COC[C@](C)(CCO)NCc1c(C)cccc1C.
What is the InChIKey of (3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The InChIKey is QNFZDYOMHLNSIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-12-6-5-7-13(2)14(12)10-16-15(3,8-9-17)11-18-4/h5-7,16-17H,8-11H2,1-4H3/t15-/m0/s1.
What are the key properties of (3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
(3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol has a molecular weight of 251.37 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,6-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol is sourced from PubChem (CID 97046343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).