1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol

C11H19NO2 — CID 142914676

IUPAC1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol
SMILESCC(=O)C1=CCC(CCN)C=C1.CO
InChIInChI=1S/C10H15NO.CH4O/c1-8(12)10-4-2-9(3-5-10)6-7-11;1-2/h2,4-5,9H,3,6-7,11H2,1H3;2H,1H3
InChIKeyGDAWZNVDBXTOIG-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.04
Rot. Bonds3

About 1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol

1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol (PubChem CID 142914676) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol
PubChem CID142914676
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol
SMILESCC(=O)C1=CCC(CCN)C=C1.CO
InChIInChI=1S/C10H15NO.CH4O/c1-8(12)10-4-2-9(3-5-10)6-7-11;1-2/h2,4-5,9H,3,6-7,11H2,1H3;2H,1H3
InChIKeyGDAWZNVDBXTOIG-UHFFFAOYSA-N
XLogP1.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone
CID 10856047
methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate
CID 23260133
[4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine
CID 89044109
(Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine
CID 154693277
1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone
CID 134527217
5-butyl-2-methylcyclohexa-1,3-diene
CID 12596747
4-(3-hydroxypropyl)cyclohexa-1,5-dien-1-ol
CID 89149867
(2E,5Z,8E)-8-(4-butylcyclohexa-1,5-dien-1-yl)-6-methyl-4-methylidene-3-prop-1-en-2-yldeca-2,5,8-trien-2-amine
CID 135294807
N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide
CID 91457148
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 89336336
4-(2-aminoethyl)-1-propan-2-ylpyrrolidin-3-ol
CID 130204198
4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde
CID 154546516

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol?
The IUPAC name of 1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol (CID 142914676) is 1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol.
What is the SMILES notation for 1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol?
The canonical SMILES for 1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol is CC(=O)C1=CCC(CCN)C=C1.CO.
What is the InChIKey of 1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol?
The InChIKey is GDAWZNVDBXTOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.CH4O/c1-8(12)10-4-2-9(3-5-10)6-7-11;1-2/h2,4-5,9H,3,6-7,11H2,1H3;2H,1H3.
What are the key properties of 1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol?
1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol has a molecular weight of 197.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol is sourced from PubChem (CID 142914676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).