2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine

C10H17NO — CID 637853

IUPAC2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine
SMILESCNCCC1=CCC=C(OC)C1
InChIInChI=1S/C10H17NO/c1-11-7-6-9-4-3-5-10(8-9)12-2/h4-5,11H,3,6-8H2,1-2H3
InChIKeyMEHKGICUGKNAAU-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.85
Rot. Bonds4

About 2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine

2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine (PubChem CID 637853) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine
PubChem CID637853
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine
SMILESCNCCC1=CCC=C(OC)C1
InChIInChI=1S/C10H17NO/c1-11-7-6-9-4-3-5-10(8-9)12-2/h4-5,11H,3,6-8H2,1-2H3
InChIKeyMEHKGICUGKNAAU-UHFFFAOYSA-N
XLogP1.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.85
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
2-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 123146933
6-Methoxy-1-methyl-1,2,3,4,5,8-hexahydroisoquinoline
CID 21606235
7-Methoxy-1-methyl-1,2,3,4,5,8-hexahydroisoquinoline
CID 21606236
1-Methoxy-4-(3-n-propylamino)propyl-1,4-cyclohexadiene
CID 13650421
1-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine
CID 123390807
ethane;(E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine;molecular hydrogen
CID 143806682
3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbut-3-en-1-amine
CID 145385143
(3Z,5E,6Z)-5-ethylidene-7-methoxy-N-methyl-9-methylidene-3-prop-1-en-2-ylundeca-3,6,10-trien-1-amine
CID 155746533
2-[(1Z,4Z)-2-methoxycyclonona-1,4,7-trien-1-yl]-N-methylethanamine
CID 173854169
(E)-6-methoxy-N-methylnon-6-en-1-amine
CID 174273360
5-[(Z)-but-1-enoxy]-N,6-dimethylhept-5-en-1-amine
CID 177319959

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine?
The IUPAC name of 2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine (CID 637853) is 2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine.
What is the SMILES notation for 2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine?
The canonical SMILES for 2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine is CNCCC1=CCC=C(OC)C1.
What is the InChIKey of 2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine?
The InChIKey is MEHKGICUGKNAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-11-7-6-9-4-3-5-10(8-9)12-2/h4-5,11H,3,6-8H2,1-2H3.
What are the key properties of 2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine?
2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine has a molecular weight of 167.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxycyclohexa-1,4-dien-1-yl)-N-methylethanamine is sourced from PubChem (CID 637853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).