5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol

C11H17NO — CID 143075885

IUPAC5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol
SMILESCC1(C)C=C(O)C=CC(CCN)=C1
InChIInChI=1S/C11H17NO/c1-11(2)7-9(5-6-12)3-4-10(13)8-11/h3-4,7-8,13H,5-6,12H2,1-2H3
InChIKeyPUFHXOAKWUUYGB-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.30
Rot. Bonds2

About 5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol

5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol (PubChem CID 143075885) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol.

Molecular Properties

Compound Name5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol
PubChem CID143075885
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol
SMILESCC1(C)C=C(O)C=CC(CCN)=C1
InChIInChI=1S/C11H17NO/c1-11(2)7-9(5-6-12)3-4-10(13)8-11/h3-4,7-8,13H,5-6,12H2,1-2H3
InChIKeyPUFHXOAKWUUYGB-UHFFFAOYSA-N
XLogP2.30
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2Z,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
CID 88860175
(2Z,4Z,7Z)-6-(2-aminoethyl)-7-methyldeca-2,4,7-trien-4-ol
CID 88964788
3-(Aminomethyl)cyclohepta-1,3,6-trien-1-ol
CID 89381340
(3E,5E)-8-amino-6-methylocta-1,3,5-trien-3-ol
CID 89381343
(3Z,5E)-8-amino-6-methylocta-1,3,5-triene-3,4-diol
CID 89679060
(3E)-7-amino-4-methylhepta-1,3-dien-2-ol
CID 89719801
(3E,5Z)-9-aminonona-1,3,5-trien-4-ol
CID 90222187
3-(1-Aminoethyl)-3-methylcyclohepta-1,4,6-trien-1-ol
CID 126660651
(3Z,5Z)-5-[2-(methylamino)ethyl]octa-1,3,5-trien-2-ol
CID 130243944
(2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
CID 137393695
(3E,5Z)-9-amino-4,10-dimethylundeca-1,3,5,10-tetraen-3-ol
CID 138564351
(3Z)-5-(aminomethyl)hexa-1,3,5-trien-2-ol;ethane
CID 141936633

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol?
The IUPAC name of 5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol (CID 143075885) is 5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol.
What is the SMILES notation for 5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol?
The canonical SMILES for 5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol is CC1(C)C=C(O)C=CC(CCN)=C1.
What is the InChIKey of 5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol?
The InChIKey is PUFHXOAKWUUYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-11(2)7-9(5-6-12)3-4-10(13)8-11/h3-4,7-8,13H,5-6,12H2,1-2H3.
What are the key properties of 5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol?
5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol has a molecular weight of 179.26 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol is sourced from PubChem (CID 143075885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).