1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol

C21H32N2O2 — CID 19888978

IUPAC1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CO/N=C1\CCCCCC\C1=C\c1ccccc1
InChIInChI=1S/C21H32N2O2/c1-17(2)22-15-20(24)16-25-23-21-13-9-4-3-8-12-19(21)14-18-10-6-5-7-11-18/h5-7,10-11,14,17,20,22,24H,3-4,8-9,12-13,15-16H2,1-2H3/b19-14-,23-21+
InChIKeyBWTUCQBXDPYZDT-QUUARBKMSA-N
MW344.50 g/mol
LogP4.16
Rot. Bonds7

About 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol

1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol (PubChem CID 19888978) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol
PubChem CID19888978
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CO/N=C1\CCCCCC\C1=C\c1ccccc1
InChIInChI=1S/C21H32N2O2/c1-17(2)22-15-20(24)16-25-23-21-13-9-4-3-8-12-19(21)14-18-10-6-5-7-11-18/h5-7,10-11,14,17,20,22,24H,3-4,8-9,12-13,15-16H2,1-2H3/b19-14-,23-21+
InChIKeyBWTUCQBXDPYZDT-QUUARBKMSA-N
XLogP4.16
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.16
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-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol (CID 19888978) is 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)CO/N=C1\CCCCCC\C1=C\c1ccccc1.
What is the InChIKey of 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is BWTUCQBXDPYZDT-QUUARBKMSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17(2)22-15-20(24)16-25-23-21-13-9-4-3-8-12-19(21)14-18-10-6-5-7-11-18/h5-7,10-11,14,17,20,22,24H,3-4,8-9,12-13,15-16H2,1-2H3/b19-14-,23-21+.
What are the key properties of 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol?
1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 344.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 19888978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).