(2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol

C15H31NO2 — CID 98226972

IUPAC(2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol
SMILESCC(C)=CCC[C@@H](C)CN(C[C@H](C)O)C[C@H](C)O
InChIInChI=1S/C15H31NO2/c1-12(2)7-6-8-13(3)9-16(10-14(4)17)11-15(5)18/h7,13-15,17-18H,6,8-11H2,1-5H3/t13-,14+,15+/m1/s1
InChIKeyCMOQEHIPFLFODA-ILXRZTDVSA-N
MW257.42 g/mol
LogP2.43
Rot. Bonds9

About (2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol

(2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol (PubChem CID 98226972) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is (2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol
PubChem CID98226972
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name(2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol
SMILESCC(C)=CCC[C@@H](C)CN(C[C@H](C)O)C[C@H](C)O
InChIInChI=1S/C15H31NO2/c1-12(2)7-6-8-13(3)9-16(10-14(4)17)11-15(5)18/h7,13-15,17-18H,6,8-11H2,1-5H3/t13-,14+,15+/m1/s1
InChIKeyCMOQEHIPFLFODA-ILXRZTDVSA-N
XLogP2.43
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol (CID 98226972) is (2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol is CC(C)=CCC[C@@H](C)CN(C[C@H](C)O)C[C@H](C)O.
What is the InChIKey of (2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol?
The InChIKey is CMOQEHIPFLFODA-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H31NO2/c1-12(2)7-6-8-13(3)9-16(10-14(4)17)11-15(5)18/h7,13-15,17-18H,6,8-11H2,1-5H3/t13-,14+,15+/m1/s1.
What are the key properties of (2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol?
(2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol has a molecular weight of 257.42 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-2,6-dimethylhept-5-enyl]-[(2S)-2-hydroxypropyl]amino]propan-2-ol is sourced from PubChem (CID 98226972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).