ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol

C13H27NO2 — CID 177317246

IUPACethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol
SMILESCC.CC1=CCC(N(CCO)CCO)CC1
InChIInChI=1S/C11H21NO2.C2H6/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14;1-2/h2,11,13-14H,3-9H2,1H3;1-2H3
InChIKeyIOUQFUQHBOEFFT-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.80
Rot. Bonds5

About ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol

ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol (PubChem CID 177317246) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol.

Molecular Properties

Compound Nameethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol
PubChem CID177317246
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol
SMILESCC.CC1=CCC(N(CCO)CCO)CC1
InChIInChI=1S/C11H21NO2.C2H6/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14;1-2/h2,11,13-14H,3-9H2,1H3;1-2H3
InChIKeyIOUQFUQHBOEFFT-UHFFFAOYSA-N
XLogP1.80
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N,4-dimethyl-N-(4-methylpent-3-enyl)cyclohex-3-en-1-amine
CID 657066
(4-methylcyclohex-3-en-1-yl)methanol
CID 564672
4-tert-butyl-N,N-dipropylcyclohex-3-en-1-amine
CID 164997693
1-methyl-4-propylcyclohexene
CID 102055246
2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol
CID 3016990
3-[bis(2-hydroxyethyl)amino]cyclohexan-1-one
CID 79619177
2-[cyclobutyl-[(5-methylfuran-2-yl)methyl]amino]ethanol
CID 102680065
(1R)-4-tert-butyl-N,N-bis(2-methoxyethyl)cyclohex-3-en-1-amine
CID 167068206
2-[cyclohexyl(2-hydroxyethyl)amino]ethanol;nickel
CID 88833532
3-[cyclopropyl(2-hydroxyethyl)amino]propan-1-ol
CID 61067850
CID 59269448
CID 59269448
4-tert-butyl-1-methylcyclohexene;ethane
CID 143859971

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol?
The IUPAC name of ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol (CID 177317246) is ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol.
What is the SMILES notation for ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol?
The canonical SMILES for ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol is CC.CC1=CCC(N(CCO)CCO)CC1.
What is the InChIKey of ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol?
The InChIKey is IOUQFUQHBOEFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C2H6/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14;1-2/h2,11,13-14H,3-9H2,1H3;1-2H3.
What are the key properties of ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol?
ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol has a molecular weight of 229.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-hydroxyethyl-(4-methylcyclohex-3-en-1-yl)amino]ethanol is sourced from PubChem (CID 177317246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).