2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol

C16H27NO — CID 89351784

IUPAC2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol
SMILESC=CC1=CCC(C)C(CCN(CC)CCO)C=C1
InChIInChI=1S/C16H27NO/c1-4-15-7-6-14(3)16(9-8-15)10-11-17(5-2)12-13-18/h4,7-9,14,16,18H,1,5-6,10-13H2,2-3H3
InChIKeyJYCLDSYWTUSUBB-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.02
Rot. Bonds7

About 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol

2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol (PubChem CID 89351784) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol
PubChem CID89351784
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol
SMILESC=CC1=CCC(C)C(CCN(CC)CCO)C=C1
InChIInChI=1S/C16H27NO/c1-4-15-7-6-14(3)16(9-8-15)10-11-17(5-2)12-13-18/h4,7-9,14,16,18H,1,5-6,10-13H2,2-3H3
InChIKeyJYCLDSYWTUSUBB-UHFFFAOYSA-N
XLogP3.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol?
The IUPAC name of 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol (CID 89351784) is 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol.
What is the SMILES notation for 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol?
The canonical SMILES for 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol is C=CC1=CCC(C)C(CCN(CC)CCO)C=C1.
What is the InChIKey of 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol?
The InChIKey is JYCLDSYWTUSUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-15-7-6-14(3)16(9-8-15)10-11-17(5-2)12-13-18/h4,7-9,14,16,18H,1,5-6,10-13H2,2-3H3.
What are the key properties of 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol?
2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol has a molecular weight of 249.40 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-ethylamino]ethanol is sourced from PubChem (CID 89351784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).