[4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine

C11H15NO — CID 143342253

IUPAC[4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine
SMILESC=C(OC)C1=CC=C(CN)C=CC1
InChIInChI=1S/C11H15NO/c1-9(13-2)11-5-3-4-10(8-12)6-7-11/h3-4,6-7H,1,5,8,12H2,2H3
InChIKeyZJFZPTVXMVRWGG-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.92
Rot. Bonds3

About [4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine

[4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine (PubChem CID 143342253) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is [4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine.

Molecular Properties

Compound Name[4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine
PubChem CID143342253
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name[4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine
SMILESC=C(OC)C1=CC=C(CN)C=CC1
InChIInChI=1S/C11H15NO/c1-9(13-2)11-5-3-4-10(8-12)6-7-11/h3-4,6-7H,1,5,8,12H2,2H3
InChIKeyZJFZPTVXMVRWGG-UHFFFAOYSA-N
XLogP1.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine
CID 143771145
(3Z)-1,1,1-trifluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-amine
CID 168899188
(4-Methoxycyclohexa-1,5-dien-1-yl)methanamine
CID 55289776
(2E,3Z)-5-cyclohexa-1,3-dien-1-yloxy-2-ethylidenehexa-3,5-dien-1-amine
CID 88274875
(2E,4E)-2-ethenyl-4-[(Z)-hept-4-en-2-yl]oxyhexa-2,4-dien-1-amine
CID 88920479
(1Z,3Z)-5-methoxy-2-methylhexa-1,3,5-trien-1-amine
CID 89126573
(3Z)-5-methoxy-3-methylhexa-3,5-dien-2-amine
CID 89139574
(6-Methoxycyclohexa-1,5-dien-1-yl)methanamine
CID 89270761
(1E,3Z)-2-methoxy-5-methylhexa-1,3,5-trien-1-amine
CID 89400041
2-(3-Methoxycyclohepta-1,3,6-trien-1-yl)ethanamine
CID 90818419
(Z,2E)-2-ethylidene-5-methoxypent-3-en-1-amine
CID 121274860
(3-Methoxycyclopenta-1,3-dien-1-yl)methanamine
CID 124095459

Frequently Asked Questions

What is the IUPAC name of [4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine?
The IUPAC name of [4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine (CID 143342253) is [4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine.
What is the SMILES notation for [4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine?
The canonical SMILES for [4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine is C=C(OC)C1=CC=C(CN)C=CC1.
What is the InChIKey of [4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine?
The InChIKey is ZJFZPTVXMVRWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-9(13-2)11-5-3-4-10(8-12)6-7-11/h3-4,6-7H,1,5,8,12H2,2H3.
What are the key properties of [4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine?
[4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine has a molecular weight of 177.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methoxyethenyl)cyclohepta-1,3,6-trien-1-yl]methanamine is sourced from PubChem (CID 143342253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).