1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol

C13H27NO2 — CID 91382475

IUPAC1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol
SMILESCC=CCC(O)C(C)CNC(CO)C(C)C
InChIInChI=1S/C13H27NO2/c1-5-6-7-13(16)11(4)8-14-12(9-15)10(2)3/h5-6,10-16H,7-9H2,1-4H3
InChIKeyMUXPIIYKFIPMCQ-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.56
Rot. Bonds8

About 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol

1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol (PubChem CID 91382475) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol.

Molecular Properties

Compound Name1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol
PubChem CID91382475
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol
SMILESCC=CCC(O)C(C)CNC(CO)C(C)C
InChIInChI=1S/C13H27NO2/c1-5-6-7-13(16)11(4)8-14-12(9-15)10(2)3/h5-6,10-16H,7-9H2,1-4H3
InChIKeyMUXPIIYKFIPMCQ-UHFFFAOYSA-N
XLogP1.56
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(-)-Pseudoephedrinhydrochlorid
CID 129629514
(1S,2S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)propan-1-ol
CID 129629515
(1s,2s)-Pseudoephedrine hydrochloride
CID 129847299
(1R,6R)-6-(propan-2-ylamino)cyclohex-3-en-1-ol
CID 102264627
m-Hydroxypseudoephedrine
CID 129705379
1-Cyclohex-3-en-1-yl-2-(cyclohexylamino)ethanol
CID 134924288
2-(Tert-butylamino)-1-cyclohex-3-en-1-ylethanol
CID 134986213
1-Cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol
CID 20758180
(E)-1-methoxy-4-methyl-2-(methylamino)hept-5-en-3-ol
CID 59728820
(E)-5-methyl-3-(methylamino)oct-6-en-4-ol
CID 59728821
(2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol
CID 59985358
1-Cyclohexa-2,4-dien-1-yl-2-(methylamino)propan-1-ol
CID 70183050

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol?
The IUPAC name of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol (CID 91382475) is 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol.
What is the SMILES notation for 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol?
The canonical SMILES for 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol is CC=CCC(O)C(C)CNC(CO)C(C)C.
What is the InChIKey of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol?
The InChIKey is MUXPIIYKFIPMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-6-7-13(16)11(4)8-14-12(9-15)10(2)3/h5-6,10-16H,7-9H2,1-4H3.
What are the key properties of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol?
1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol has a molecular weight of 229.36 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylhept-5-en-3-ol is sourced from PubChem (CID 91382475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).