4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol

C13H25NO — CID 97240121

IUPAC4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNC[C@@H]1CC=CCC1
InChIInChI=1S/C13H25NO/c1-13(2,8-9-15)11-14-10-12-6-4-3-5-7-12/h3-4,12,14-15H,5-11H2,1-2H3/t12-/m1/s1
InChIKeyUHHPQXOMGSBNRQ-GFCCVEGCSA-N
MW211.35 g/mol
LogP2.34
Rot. Bonds6

About 4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol

4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol (PubChem CID 97240121) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol
PubChem CID97240121
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNC[C@@H]1CC=CCC1
InChIInChI=1S/C13H25NO/c1-13(2,8-9-15)11-14-10-12-6-4-3-5-7-12/h3-4,12,14-15H,5-11H2,1-2H3/t12-/m1/s1
InChIKeyUHHPQXOMGSBNRQ-GFCCVEGCSA-N
XLogP2.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol (CID 97240121) is 4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol is CC(C)(CCO)CNC[C@@H]1CC=CCC1.
What is the InChIKey of 4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol?
The InChIKey is UHHPQXOMGSBNRQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H25NO/c1-13(2,8-9-15)11-14-10-12-6-4-3-5-7-12/h3-4,12,14-15H,5-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol?
4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol has a molecular weight of 211.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 97240121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).