1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine

C9H15NO — CID 19918638

IUPAC1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine
SMILESCOC1=CCC(C(C)N)=CC1
InChIInChI=1S/C9H15NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3,6-7H,4-5,10H2,1-2H3
InChIKeyZKSRGZDQMCNSIL-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.58
Rot. Bonds2

About 1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine

1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine (PubChem CID 19918638) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine.

Molecular Properties

Compound Name1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine
PubChem CID19918638
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine
SMILESCOC1=CCC(C(C)N)=CC1
InChIInChI=1S/C9H15NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3,6-7H,4-5,10H2,1-2H3
InChIKeyZKSRGZDQMCNSIL-UHFFFAOYSA-N
XLogP1.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5-Methoxycyclohexa-1,4-dien-1-yl)ethanamine
CID 12160618
3-(2-Methoxycyclohexa-1,4-dien-1-yl)propan-1-amine
CID 10964900
2-(4-Methoxycyclohexa-1,4-dien-1-yl)ethanamine
CID 11435055
1-[4-[(2-Methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine
CID 19918604
1-[(1S)-1-aminoethyl]-4-methoxy-1,4-cyclohexadiene
CID 54552279
1-(2-Methoxycyclohexa-1,5-dien-1-yl)ethanamine
CID 70325193
(Z)-6-(2,3-dihydrofuran-5-yl)-4,5-dimethylhex-4-en-3-amine
CID 89153811
(5Z)-8-[(1Z)-buta-1,3-dienoxy]-5-methylocta-1,5-dien-4-amine
CID 89154086
(Z,2S)-3-ethenylidene-5-ethoxyhept-5-en-2-amine
CID 89260329
(2,6-dimethyl-4H-pyran-3-yl)methanamine
CID 140731358
Ethane;1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine
CID 141794460
(E)-5-hex-5-en-3-yloxy-4-methylhex-4-en-2-amine
CID 166734974

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine?
The IUPAC name of 1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine (CID 19918638) is 1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine.
What is the SMILES notation for 1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine?
The canonical SMILES for 1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine is COC1=CCC(C(C)N)=CC1.
What is the InChIKey of 1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine?
The InChIKey is ZKSRGZDQMCNSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3,6-7H,4-5,10H2,1-2H3.
What are the key properties of 1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine?
1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine has a molecular weight of 153.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine is sourced from PubChem (CID 19918638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).