N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine

C13H21NO — CID 139317986

IUPACN-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine
SMILESC=C/C(=C\C=C(C)C)NC1CCOCC1
InChIInChI=1S/C13H21NO/c1-4-12(6-5-11(2)3)14-13-7-9-15-10-8-13/h4-6,13-14H,1,7-10H2,2-3H3/b12-6+
InChIKeyHCCYYDXQZUNMIK-WUXMJOGZSA-N
MW207.32 g/mol
LogP2.79
Rot. Bonds4

About N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine

N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine (PubChem CID 139317986) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine.

Molecular Properties

Compound NameN-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine
PubChem CID139317986
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC NameN-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine
SMILESC=C/C(=C\C=C(C)C)NC1CCOCC1
InChIInChI=1S/C13H21NO/c1-4-12(6-5-11(2)3)14-13-7-9-15-10-8-13/h4-6,13-14H,1,7-10H2,2-3H3/b12-6+
InChIKeyHCCYYDXQZUNMIK-WUXMJOGZSA-N
XLogP2.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.79
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)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine?
The IUPAC name of N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine (CID 139317986) is N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine.
What is the SMILES notation for N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine?
The canonical SMILES for N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine is C=C/C(=C\C=C(C)C)NC1CCOCC1.
What is the InChIKey of N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine?
The InChIKey is HCCYYDXQZUNMIK-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-12(6-5-11(2)3)14-13-7-9-15-10-8-13/h4-6,13-14H,1,7-10H2,2-3H3/b12-6+.
What are the key properties of N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine?
N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine has a molecular weight of 207.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxan-4-amine is sourced from PubChem (CID 139317986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).