ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol

C11H19NO — CID 144922061

IUPACethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol
SMILESCC.CNCC1=CCC=C(O)C=C1
InChIInChI=1S/C9H13NO.C2H6/c1-10-7-8-3-2-4-9(11)6-5-8;1-2/h3-6,10-11H,2,7H2,1H3;1-2H3
InChIKeyINYUHIZSOBCHNO-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.56
Rot. Bonds2

About ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol

ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol (PubChem CID 144922061) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol.

Molecular Properties

Compound Nameethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol
PubChem CID144922061
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Nameethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol
SMILESCC.CNCC1=CCC=C(O)C=C1
InChIInChI=1S/C9H13NO.C2H6/c1-10-7-8-3-2-4-9(11)6-5-8;1-2/h3-6,10-11H,2,7H2,1H3;1-2H3
InChIKeyINYUHIZSOBCHNO-UHFFFAOYSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z,5Z)-5-[2-(fluoromethylamino)ethyl]hepta-1,3,5-trien-2-ol
CID 143933261
(2Z,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
CID 88860175
3-(Aminomethyl)cyclohepta-1,3,6-trien-1-ol
CID 89381340
(2E,4E,6Z)-1-(propan-2-ylamino)-5-prop-1-en-2-ylnona-2,4,6,8-tetraen-4-ol
CID 126583250
(3Z,5Z)-5-[2-(methylamino)ethyl]octa-1,3,5-trien-2-ol
CID 130243944
(2E,4E,6E)-2-methyl-1-(methylamino)nona-2,4,6-trien-4-ol
CID 132044721
(2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
CID 137393695
1H-cyclohepta[b]pyridin-9-ol
CID 141340000
(3Z)-5-(aminomethyl)hexa-1,3,5-trien-2-ol;ethane
CID 141936633
5-[2-(Methylamino)ethyl]cyclohepta-1,4,6-trien-1-ol
CID 142123446
4-(Methylaminomethyl)cyclohepta-2,4,6-trien-1-ol
CID 142206585
cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine
CID 142206809

Frequently Asked Questions

What is the IUPAC name of ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol?
The IUPAC name of ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol (CID 144922061) is ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol.
What is the SMILES notation for ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol?
The canonical SMILES for ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol is CC.CNCC1=CCC=C(O)C=C1.
What is the InChIKey of ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol?
The InChIKey is INYUHIZSOBCHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.C2H6/c1-10-7-8-3-2-4-9(11)6-5-8;1-2/h3-6,10-11H,2,7H2,1H3;1-2H3.
What are the key properties of ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol?
ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol has a molecular weight of 181.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(methylaminomethyl)cyclohepta-1,4,6-trien-1-ol is sourced from PubChem (CID 144922061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).