1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol

C17H26N2O2 — CID 12606704

IUPAC1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol
SMILESCC(/C=C/c1ccccc1)=N\OCC(O)CNC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-14(10-11-15-8-6-5-7-9-15)19-21-13-16(20)12-18-17(2,3)4/h5-11,16,18,20H,12-13H2,1-4H3/b11-10+,19-14+
InChIKeyHXWMWQKFSSPAMD-XJZNFUNPSA-N
MW290.41 g/mol
LogP2.84
Rot. Bonds7

About 1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol

1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol (PubChem CID 12606704) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol
PubChem CID12606704
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol
SMILESCC(/C=C/c1ccccc1)=N\OCC(O)CNC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-14(10-11-15-8-6-5-7-9-15)19-21-13-16(20)12-18-17(2,3)4/h5-11,16,18,20H,12-13H2,1-4H3/b11-10+,19-14+
InChIKeyHXWMWQKFSSPAMD-XJZNFUNPSA-N
XLogP2.84
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol (CID 12606704) is 1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol is CC(/C=C/c1ccccc1)=N\OCC(O)CNC(C)(C)C.
What is the InChIKey of 1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol?
The InChIKey is HXWMWQKFSSPAMD-XJZNFUNPSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(10-11-15-8-6-5-7-9-15)19-21-13-16(20)12-18-17(2,3)4/h5-11,16,18,20H,12-13H2,1-4H3/b11-10+,19-14+.
What are the key properties of 1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol?
1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol has a molecular weight of 290.41 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol is sourced from PubChem (CID 12606704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).