3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol

C21H22N2O — CID 174527674

IUPAC3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol
SMILES[H]/N=C(\C)C(Cc1cccc(O)c1)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C21H22N2O/c1-14(22)19(12-15-5-2-8-17(24)11-15)20-13-23-10-4-7-16-6-3-9-18(20)21(16)23/h2-3,5-6,8-9,11,13,19,22,24H,4,7,10,12H2,1H3/b22-14+
InChIKeyPDVULFRKTFPPKP-HYARGMPZSA-N
MW318.42 g/mol
LogP4.66
Rot. Bonds4

About 3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol

3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol (PubChem CID 174527674) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol.

Molecular Properties

Compound Name3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol
PubChem CID174527674
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol
SMILES[H]/N=C(\C)C(Cc1cccc(O)c1)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C21H22N2O/c1-14(22)19(12-15-5-2-8-17(24)11-15)20-13-23-10-4-7-16-6-3-9-18(20)21(16)23/h2-3,5-6,8-9,11,13,19,22,24H,4,7,10,12H2,1H3/b22-14+
InChIKeyPDVULFRKTFPPKP-HYARGMPZSA-N
XLogP4.66
TPSA49.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol?
The IUPAC name of 3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol (CID 174527674) is 3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol.
What is the SMILES notation for 3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol?
The canonical SMILES for 3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol is [H]/N=C(\C)C(Cc1cccc(O)c1)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol?
The InChIKey is PDVULFRKTFPPKP-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N2O/c1-14(22)19(12-15-5-2-8-17(24)11-15)20-13-23-10-4-7-16-6-3-9-18(20)21(16)23/h2-3,5-6,8-9,11,13,19,22,24H,4,7,10,12H2,1H3/b22-14+.
What are the key properties of 3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol?
3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol has a molecular weight of 318.42 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-iminobutyl]phenol is sourced from PubChem (CID 174527674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).