2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol

C16H21NO — CID 123221210

IUPAC2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol
SMILESC=CC(C)=C(/N=C/C)c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C16H21NO/c1-6-12(3)15(17-7-2)13-8-10-14(11-9-13)16(4,5)18/h6-11,18H,1H2,2-5H3/b15-12?,17-7+
InChIKeyXGYCKMKNOJFSLU-RZOXOLOKSA-N
MW243.35 g/mol
LogP3.92
Rot. Bonds4

About 2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol

2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol (PubChem CID 123221210) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol
PubChem CID123221210
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol
SMILESC=CC(C)=C(/N=C/C)c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C16H21NO/c1-6-12(3)15(17-7-2)13-8-10-14(11-9-13)16(4,5)18/h6-11,18H,1H2,2-5H3/b15-12?,17-7+
InChIKeyXGYCKMKNOJFSLU-RZOXOLOKSA-N
XLogP3.92
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol (CID 123221210) is 2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol is C=CC(C)=C(/N=C/C)c1ccc(C(C)(C)O)cc1.
What is the InChIKey of 2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol?
The InChIKey is XGYCKMKNOJFSLU-RZOXOLOKSA-N. The full InChI is InChI=1S/C16H21NO/c1-6-12(3)15(17-7-2)13-8-10-14(11-9-13)16(4,5)18/h6-11,18H,1H2,2-5H3/b15-12?,17-7+.
What are the key properties of 2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol?
2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol has a molecular weight of 243.35 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol is sourced from PubChem (CID 123221210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).