N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine

C12H21NO — CID 134473571

IUPACN-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine
SMILESC=C/C(NC1CCOCC1)=C(/C)CC
InChIInChI=1S/C12H21NO/c1-4-10(3)12(5-2)13-11-6-8-14-9-7-11/h5,11,13H,2,4,6-9H2,1,3H3/b12-10+
InChIKeyFPQGXIWFSRBACO-ZRDIBKRKSA-N
MW195.31 g/mol
LogP2.62
Rot. Bonds4

About N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine

N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine (PubChem CID 134473571) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine.

Molecular Properties

Compound NameN-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine
PubChem CID134473571
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine
SMILESC=C/C(NC1CCOCC1)=C(/C)CC
InChIInChI=1S/C12H21NO/c1-4-10(3)12(5-2)13-11-6-8-14-9-7-11/h5,11,13H,2,4,6-9H2,1,3H3/b12-10+
InChIKeyFPQGXIWFSRBACO-ZRDIBKRKSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine?
The IUPAC name of N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine (CID 134473571) is N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine.
What is the SMILES notation for N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine?
The canonical SMILES for N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine is C=C/C(NC1CCOCC1)=C(/C)CC.
What is the InChIKey of N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine?
The InChIKey is FPQGXIWFSRBACO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-10(3)12(5-2)13-11-6-8-14-9-7-11/h5,11,13H,2,4,6-9H2,1,3H3/b12-10+.
What are the key properties of N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine?
N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine has a molecular weight of 195.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine is sourced from PubChem (CID 134473571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).