5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine

C12H17NO — CID 154684576

IUPAC5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine
SMILESC/C=C\OC1=C(N)C=CC(C)(C)C=C1
InChIInChI=1S/C12H17NO/c1-4-9-14-11-6-8-12(2,3)7-5-10(11)13/h4-9H,13H2,1-3H3/b9-4-
InChIKeyHCRLLZVDIYTLQJ-WTKPLQERSA-N
MW191.27 g/mol
LogP2.86
Rot. Bonds2

About 5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine

5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine (PubChem CID 154684576) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine
PubChem CID154684576
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine
SMILESC/C=C\OC1=C(N)C=CC(C)(C)C=C1
InChIInChI=1S/C12H17NO/c1-4-9-14-11-6-8-12(2,3)7-5-10(11)13/h4-9H,13H2,1-3H3/b9-4-
InChIKeyHCRLLZVDIYTLQJ-WTKPLQERSA-N
XLogP2.86
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 ≤ 52.86
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

(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine
CID 163241946
2,2-Dimethylpyran-4-amine
CID 68748502
(3Z,5E)-6-methoxy-2-methylocta-3,5,7-trien-3-amine
CID 88936644
(3Z,5E)-3-methoxy-7,7-dimethylocta-1,3,5-trien-4-amine
CID 88960998
(3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine
CID 89240453
1-Methyl-4-(3-methylbutoxy)cyclohepta-2,4,6-trien-1-amine
CID 123293835
4-But-2-en-2-yloxy-1-methylcyclohepta-2,4,6-trien-1-amine
CID 123685234
4-Ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine
CID 123759029
4-Methoxy-1-methylcyclohepta-2,4,6-trien-1-amine
CID 123856084
(2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine
CID 126711921
(3Z,5E,7Z)-6-methoxy-2,2-dimethylnona-3,5,7-trien-3-amine
CID 129028276
3,5-Dimethoxycyclohepta-1,3,6-trien-1-amine
CID 138711484

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine (CID 154684576) is 5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine is C/C=C\OC1=C(N)C=CC(C)(C)C=C1.
What is the InChIKey of 5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine?
The InChIKey is HCRLLZVDIYTLQJ-WTKPLQERSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-9-14-11-6-8-12(2,3)7-5-10(11)13/h4-9H,13H2,1-3H3/b9-4-.
What are the key properties of 5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine?
5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine has a molecular weight of 191.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(Z)-prop-1-enoxy]cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 154684576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).