(2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine

C17H31NO — CID 166996468

IUPAC(2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine
SMILESC=C(/C=C(\C=C/C)C(C)(C)C)O[C@H](C)CNC(C)C
InChIInChI=1S/C17H31NO/c1-9-10-16(17(6,7)8)11-14(4)19-15(5)12-18-13(2)3/h9-11,13,15,18H,4,12H2,1-3,5-8H3/b10-9-,16-11+/t15-/m1/s1
InChIKeyPIKNMUBJQZOSFK-BTIJZVSDSA-N
MW265.44 g/mol
LogP4.45
Rot. Bonds7

About (2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine

(2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine (PubChem CID 166996468) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is (2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name(2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine
PubChem CID166996468
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name(2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine
SMILESC=C(/C=C(\C=C/C)C(C)(C)C)O[C@H](C)CNC(C)C
InChIInChI=1S/C17H31NO/c1-9-10-16(17(6,7)8)11-14(4)19-15(5)12-18-13(2)3/h9-11,13,15,18H,4,12H2,1-3,5-8H3/b10-9-,16-11+/t15-/m1/s1
InChIKeyPIKNMUBJQZOSFK-BTIJZVSDSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine?
The IUPAC name of (2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine (CID 166996468) is (2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for (2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine?
The canonical SMILES for (2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine is C=C(/C=C(\C=C/C)C(C)(C)C)O[C@H](C)CNC(C)C.
What is the InChIKey of (2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine?
The InChIKey is PIKNMUBJQZOSFK-BTIJZVSDSA-N. The full InChI is InChI=1S/C17H31NO/c1-9-10-16(17(6,7)8)11-14(4)19-15(5)12-18-13(2)3/h9-11,13,15,18H,4,12H2,1-3,5-8H3/b10-9-,16-11+/t15-/m1/s1.
What are the key properties of (2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine?
(2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine has a molecular weight of 265.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3E,5Z)-4-tert-butylhepta-1,3,5-trien-2-yl]oxy-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 166996468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).