CID 144579687

C14H22NO — CID 144579687

IUPAC—
SMILESCCO.[CH2][C@H](/C=C\C=C\N)c1ccccc1.[H][H]
InChIInChI=1S/C12H14N.C2H6O.H2/c1-11(7-5-6-10-13)12-8-3-2-4-9-12;1-2-3;/h2-11H,1,13H2;3H,2H2,1H3;1H/b7-5-,10-6+;;/t11-;;/m1../s1
InChIKeyQWZYPKZUUCPDEJ-KYXNKTHOSA-N
MW220.34 g/mol
LogP2.88
Rot. Bonds3

About CID 144579687

CID 144579687 (PubChem CID 144579687) has the molecular formula C14H22NO and a molecular weight of 220.34 g/mol.

Molecular Properties

Compound NameCID 144579687
PubChem CID144579687
Molecular FormulaC14H22NO
Molecular Weight220.34 g/mol
Exact Mass220.17
IUPAC Name—
SMILESCCO.[CH2][C@H](/C=C\C=C\N)c1ccccc1.[H][H]
InChIInChI=1S/C12H14N.C2H6O.H2/c1-11(7-5-6-10-13)12-8-3-2-4-9-12;1-2-3;/h2-11H,1,13H2;3H,2H2,1H3;1H/b7-5-,10-6+;;/t11-;;/m1../s1
InChIKeyQWZYPKZUUCPDEJ-KYXNKTHOSA-N
XLogP2.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
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 CID 144579687?
The IUPAC name of CID 144579687 (CID 144579687) is not available.
What is the SMILES notation for CID 144579687?
The canonical SMILES for CID 144579687 is CCO.[CH2][C@H](/C=C\C=C\N)c1ccccc1.[H][H].
What is the InChIKey of CID 144579687?
The InChIKey is QWZYPKZUUCPDEJ-KYXNKTHOSA-N. The full InChI is InChI=1S/C12H14N.C2H6O.H2/c1-11(7-5-6-10-13)12-8-3-2-4-9-12;1-2-3;/h2-11H,1,13H2;3H,2H2,1H3;1H/b7-5-,10-6+;;/t11-;;/m1../s1.
What are the key properties of CID 144579687?
CID 144579687 has a molecular weight of 220.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144579687 is sourced from PubChem (CID 144579687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).