3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine

C13H23NO — CID 145277460

IUPAC3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine
SMILESC=C(C)/C(C)=C/C=C(\C)OC(C)CCN
InChIInChI=1S/C13H23NO/c1-10(2)11(3)6-7-12(4)15-13(5)8-9-14/h6-7,13H,1,8-9,14H2,2-5H3/b11-6+,12-7+
InChIKeyCUNUEUOLFMUGPS-GNXRPPCSSA-N
MW209.33 g/mol
LogP3.17
Rot. Bonds6

About 3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine

3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine (PubChem CID 145277460) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine.

Molecular Properties

Compound Name3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine
PubChem CID145277460
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine
SMILESC=C(C)/C(C)=C/C=C(\C)OC(C)CCN
InChIInChI=1S/C13H23NO/c1-10(2)11(3)6-7-12(4)15-13(5)8-9-14/h6-7,13H,1,8-9,14H2,2-5H3/b11-6+,12-7+
InChIKeyCUNUEUOLFMUGPS-GNXRPPCSSA-N
XLogP3.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.17
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

3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen
CID 177319830
(3E)-6-methoxy-2,3-dimethylhepta-1,3-diene
CID 89349918
ethane;2-methylpropane;(3E,5E)-N,3,6,7-tetramethylocta-1,3,5,7-tetraen-2-amine
CID 143363500
(1E,3E,5E)-1-bromo-2,3,6,7-tetramethylocta-1,3,5,7-tetraene
CID 58730070
3,5-dimethylhex-5-en-1-amine
CID 81013069
2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid
CID 174542655
3-but-3-enoxybutan-1-amine
CID 114997092
(3E,5E)-N,3,6,7-tetramethylocta-1,3,5,7-tetraen-2-amine
CID 143363501
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
(2E,4E)-N-ethyl-5,6-dimethylhepta-2,4,6-trien-2-amine
CID 143694082
2-but-2-en-2-yloxybutane
CID 54492212
4-propan-2-yloxypenta-1,3-diene
CID 123824588

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine?
The IUPAC name of 3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine (CID 145277460) is 3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine.
What is the SMILES notation for 3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine?
The canonical SMILES for 3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine is C=C(C)/C(C)=C/C=C(\C)OC(C)CCN.
What is the InChIKey of 3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine?
The InChIKey is CUNUEUOLFMUGPS-GNXRPPCSSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)11(3)6-7-12(4)15-13(5)8-9-14/h6-7,13H,1,8-9,14H2,2-5H3/b11-6+,12-7+.
What are the key properties of 3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine?
3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine has a molecular weight of 209.33 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-2-yl]oxybutan-1-amine is sourced from PubChem (CID 145277460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).