2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine

C11H15NO — CID 134354789

IUPAC2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine
SMILESC=C(C)C(=C)OC1=C(N)C=CCC1
InChIInChI=1S/C11H15NO/c1-8(2)9(3)13-11-7-5-4-6-10(11)12/h4,6H,1,3,5,7,12H2,2H3
InChIKeyMSBLWMPPQHIDLN-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.61
Rot. Bonds3

About 2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine

2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine (PubChem CID 134354789) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine
PubChem CID134354789
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine
SMILESC=C(C)C(=C)OC1=C(N)C=CCC1
InChIInChI=1S/C11H15NO/c1-8(2)9(3)13-11-7-5-4-6-10(11)12/h4,6H,1,3,5,7,12H2,2H3
InChIKeyMSBLWMPPQHIDLN-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Cyclohexa-1,5-dien-1-yloxycyclohexa-1,5-dien-1-amine
CID 89073798
5H-chromen-8-amine
CID 90357645
2,3,6,7-Tetrahydrodibenzofuran-1-amine
CID 139334578
(E,4Z)-3-methoxy-4-(6-methylcyclohexa-2,4-dien-1-ylidene)pent-2-en-2-amine
CID 142518700
(3E)-4-methoxy-5-methylhexa-1,3,5-trien-2-amine
CID 143268189
(3Z,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-4-amine
CID 143557847
(2E,4E)-5-methoxy-6-methylidenenona-2,4-dien-3-amine
CID 144560026
ethane;(3Z)-4-methoxy-5-methylhexa-1,3,5-trien-3-amine
CID 144610849
(1Z)-1-(3-methylideneoxan-2-ylidene)prop-2-en-1-amine
CID 156867840
(2Z,4Z,6E)-3-methoxy-4-methyldeca-2,4,6-trien-2-amine
CID 166130758
(2E,4Z)-6-(2,2-dimethyl-3H-furan-5-yl)hepta-2,4,6-trien-3-amine
CID 166751497
(2E)-2-ethylidene-3,5,6-trimethylpyran-4-amine
CID 167041069

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine (CID 134354789) is 2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine is C=C(C)C(=C)OC1=C(N)C=CCC1.
What is the InChIKey of 2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine?
The InChIKey is MSBLWMPPQHIDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-8(2)9(3)13-11-7-5-4-6-10(11)12/h4,6H,1,3,5,7,12H2,2H3.
What are the key properties of 2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine?
2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine has a molecular weight of 177.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbuta-1,3-dien-2-yloxy)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 134354789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).