1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol

C16H22N2O2 — CID 57308154

IUPAC1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol
SMILESNCC(O)CONC1=CCCCC1=Cc1ccccc1
InChIInChI=1S/C16H22N2O2/c17-11-15(19)12-20-18-16-9-5-4-8-14(16)10-13-6-2-1-3-7-13/h1-3,6-7,9-10,15,18-19H,4-5,8,11-12,17H2
InChIKeyHTWZMRXUXZLANU-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.98
Rot. Bonds6

About 1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol

1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol (PubChem CID 57308154) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol.

Molecular Properties

Compound Name1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol
PubChem CID57308154
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol
SMILESNCC(O)CONC1=CCCCC1=Cc1ccccc1
InChIInChI=1S/C16H22N2O2/c17-11-15(19)12-20-18-16-9-5-4-8-14(16)10-13-6-2-1-3-7-13/h1-3,6-7,9-10,15,18-19H,4-5,8,11-12,17H2
InChIKeyHTWZMRXUXZLANU-UHFFFAOYSA-N
XLogP1.98
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Amino-3-[(2-benzylidenecyclohexylidene)amino]oxypropan-2-ol
CID 54347554
1-[(6-Benzylidenecyclohexen-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
CID 57008120
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 57048025
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
CID 57064517
(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
CID 57089043
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
CID 57103808
(2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 57104824
(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
CID 57115842
(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol
CID 57122598
(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol
CID 57142299
(2S)-1-[(7-benzylidenecyclohepten-1-yl)amino]oxy-3-morpholin-4-ylpropan-2-ol
CID 57143156
(2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol
CID 57169028

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol?
The IUPAC name of 1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol (CID 57308154) is 1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol.
What is the SMILES notation for 1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol?
The canonical SMILES for 1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol is NCC(O)CONC1=CCCCC1=Cc1ccccc1.
What is the InChIKey of 1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol?
The InChIKey is HTWZMRXUXZLANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-11-15(19)12-20-18-16-9-5-4-8-14(16)10-13-6-2-1-3-7-13/h1-3,6-7,9-10,15,18-19H,4-5,8,11-12,17H2.
What are the key properties of 1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol?
1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol has a molecular weight of 274.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol is sourced from PubChem (CID 57308154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).