2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol

C13H25NO — CID 46193852

IUPAC2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol
SMILESCC1=CC[C@H](C(C)CCNCCO)CC1
InChIInChI=1S/C13H25NO/c1-11-3-5-13(6-4-11)12(2)7-8-14-9-10-15/h3,12-15H,4-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyJFZHEYOIQJFIFK-ABLWVSNPSA-N
MW211.35 g/mol
LogP2.34
Rot. Bonds6

About 2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol

2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol (PubChem CID 46193852) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol.

Molecular Properties

Compound Name2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol
PubChem CID46193852
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol
SMILESCC1=CC[C@H](C(C)CCNCCO)CC1
InChIInChI=1S/C13H25NO/c1-11-3-5-13(6-4-11)12(2)7-8-14-9-10-15/h3,12-15H,4-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyJFZHEYOIQJFIFK-ABLWVSNPSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol?
The IUPAC name of 2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol (CID 46193852) is 2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol.
What is the SMILES notation for 2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol?
The canonical SMILES for 2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol is CC1=CC[C@H](C(C)CCNCCO)CC1.
What is the InChIKey of 2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol?
The InChIKey is JFZHEYOIQJFIFK-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H25NO/c1-11-3-5-13(6-4-11)12(2)7-8-14-9-10-15/h3,12-15H,4-10H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of 2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol?
2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol 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 2-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butylamino]ethanol is sourced from PubChem (CID 46193852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).