4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine

C12H17NO — CID 123685234

IUPAC4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine
SMILESCC=C(C)OC1=CC=CC(C)(N)C=C1
InChIInChI=1S/C12H17NO/c1-4-10(2)14-11-6-5-8-12(3,13)9-7-11/h4-9H,13H2,1-3H3
InChIKeyFEXIVEJAHSZOCZ-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.65
Rot. Bonds2

About 4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine

4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine (PubChem CID 123685234) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine
PubChem CID123685234
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine
SMILESCC=C(C)OC1=CC=CC(C)(N)C=C1
InChIInChI=1S/C12H17NO/c1-4-10(2)14-11-6-5-8-12(3,13)9-7-11/h4-9H,13H2,1-3H3
InChIKeyFEXIVEJAHSZOCZ-UHFFFAOYSA-N
XLogP2.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.65
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

Paramethylanisidine
CID 69626332
1-Methyl-4-(3-methylbutoxy)cyclohepta-2,4,6-trien-1-amine
CID 123293835
4-Ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine
CID 123759029
4-Methoxy-1-methylcyclohepta-2,4,6-trien-1-amine
CID 123856084
6-Methoxy-2-methyl-3-methylidenehepta-4,6-dien-2-amine
CID 123947578
(4Z)-5-methoxy-3-methylhepta-4,6-dien-3-amine
CID 129171754
(4Z)-6-methoxy-3-methylhepta-1,4,6-trien-3-amine
CID 141914590
(4Z)-6-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]oxy-3-methylhepta-1,4,6-trien-3-amine
CID 141941222
(3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine
CID 142133649
(4Z)-6-methoxy-2-methyl-3-methylidenehepta-4,6-dien-2-amine
CID 144491658
3-Methoxy-1-methylcyclohepta-2,4,6-trien-1-amine
CID 146836956
4-Ethoxy-1-methylcyclohexa-2,4-dien-1-amine
CID 152301169

Frequently Asked Questions

What is the IUPAC name of 4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine?
The IUPAC name of 4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine (CID 123685234) is 4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine.
What is the SMILES notation for 4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine?
The canonical SMILES for 4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine is CC=C(C)OC1=CC=CC(C)(N)C=C1.
What is the InChIKey of 4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine?
The InChIKey is FEXIVEJAHSZOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-10(2)14-11-6-5-8-12(3,13)9-7-11/h4-9H,13H2,1-3H3.
What are the key properties of 4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine?
4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine has a molecular weight of 191.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine is sourced from PubChem (CID 123685234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).