2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol

C14H27NO — CID 21427790

IUPAC2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol
SMILESCC1=CCC(C(C)CCN(C)CCO)CC1
InChIInChI=1S/C14H27NO/c1-12-4-6-14(7-5-12)13(2)8-9-15(3)10-11-16/h4,13-14,16H,5-11H2,1-3H3
InChIKeyNVBXURXMWMPZOS-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.68
Rot. Bonds6

About 2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol

2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol (PubChem CID 21427790) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol
PubChem CID21427790
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol
SMILESCC1=CCC(C(C)CCN(C)CCO)CC1
InChIInChI=1S/C14H27NO/c1-12-4-6-14(7-5-12)13(2)8-9-15(3)10-11-16/h4,13-14,16H,5-11H2,1-3H3
InChIKeyNVBXURXMWMPZOS-UHFFFAOYSA-N
XLogP2.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
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 2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol?
The IUPAC name of 2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol (CID 21427790) is 2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol?
The canonical SMILES for 2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol is CC1=CCC(C(C)CCN(C)CCO)CC1.
What is the InChIKey of 2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol?
The InChIKey is NVBXURXMWMPZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-12-4-6-14(7-5-12)13(2)8-9-15(3)10-11-16/h4,13-14,16H,5-11H2,1-3H3.
What are the key properties of 2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol?
2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol has a molecular weight of 225.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(4-methylcyclohex-3-en-1-yl)butyl]amino]ethanol is sourced from PubChem (CID 21427790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).