cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine

C11H19NO — CID 142206809

IUPACcyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine
SMILESCCCNC.OC1=CC=CCC=C1
InChIInChI=1S/C7H8O.C4H11N/c8-7-5-3-1-2-4-6-7;1-3-4-5-2/h1,3-6,8H,2H2;5H,3-4H2,1-2H3
InChIKeyFTERNPPKWIJQLG-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.56
Rot. Bonds2

About cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine

cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine (PubChem CID 142206809) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine.

Molecular Properties

Compound Namecyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine
PubChem CID142206809
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Namecyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine
SMILESCCCNC.OC1=CC=CCC=C1
InChIInChI=1S/C7H8O.C4H11N/c8-7-5-3-1-2-4-6-7;1-3-4-5-2/h1,3-6,8H,2H2;5H,3-4H2,1-2H3
InChIKeyFTERNPPKWIJQLG-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
methyl-[(3E,5Z)-2,5,6-trihydroxyocta-3,5,7-trienyl]azanium
CID 60123826
(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)-7-aminohepta-2,4-dien-3-ol
CID 135251476
N-methylbut-3-en-1-amine;(2E)-penta-2,4-dien-2-ol
CID 141770128
5-[2-(Methylamino)ethyl]cyclohepta-1,4,6-trien-1-ol
CID 142123446
(2Z,4E,6E,8R)-8-(ethylamino)-7-methylnona-2,4,6-trien-4-ol
CID 142924430
(3Z,5Z)-4-(methylaminomethyl)hepta-1,3,5-trien-3-ol
CID 142953251
(3Z)-7-(methylamino)-5-methylidenehepta-1,3-dien-2-ol
CID 143258823
(3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol
CID 143401875
ethene;(3Z,5Z)-5-[2-(fluoromethylamino)ethyl]hepta-1,3,5-trien-2-ol
CID 143933260

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine?
The IUPAC name of cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine (CID 142206809) is cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine.
What is the SMILES notation for cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine?
The canonical SMILES for cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine is CCCNC.OC1=CC=CCC=C1.
What is the InChIKey of cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine?
The InChIKey is FTERNPPKWIJQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C4H11N/c8-7-5-3-1-2-4-6-7;1-3-4-5-2/h1,3-6,8H,2H2;5H,3-4H2,1-2H3.
What are the key properties of cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine?
cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine 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 cyclohepta-1,3,6-trien-1-ol;N-methylpropan-1-amine is sourced from PubChem (CID 142206809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).