3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol

C16H21NO3 — CID 57207221

IUPAC3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol
SMILESOCC(O)CONC1=CCCCC1=Cc1ccccc1
InChIInChI=1S/C16H21NO3/c18-11-15(19)12-20-17-16-9-5-4-8-14(16)10-13-6-2-1-3-7-13/h1-3,6-7,9-10,15,17-19H,4-5,8,11-12H2
InChIKeyVJUNBNFWSCACOB-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.01
Rot. Bonds6

About 3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol

3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol (PubChem CID 57207221) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol
PubChem CID57207221
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol
SMILESOCC(O)CONC1=CCCCC1=Cc1ccccc1
InChIInChI=1S/C16H21NO3/c18-11-15(19)12-20-17-16-9-5-4-8-14(16)10-13-6-2-1-3-7-13/h1-3,6-7,9-10,15,17-19H,4-5,8,11-12H2
InChIKeyVJUNBNFWSCACOB-UHFFFAOYSA-N
XLogP2.01
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.01
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

[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91595047
(5-methyl-3-phenyl-2H-1,2-oxazol-5-yl)methanol
CID 53877652
(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)methanol
CID 54227131
3-Benzyl-4-(methoxyamino)cyclopenta-2,4-dien-1-ol
CID 56624458
3-(1-Phenylethenylamino)oxypropan-1-ol
CID 57138090
(2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol
CID 57169028
2-[1-(4-Phenylphenyl)ethenylamino]oxyethanol
CID 57184064
[3-benzyl-5-(hydroxymethyl)-2H-1,2-oxazol-5-yl]methanol
CID 57271589
2-[1-(3-Phenylphenyl)ethenylamino]oxyethanol
CID 57291011
1-Amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol
CID 57308154
2-(1-Phenylethenylamino)oxyethanol
CID 91501015
3-(Benzylamino)oxypropane-1,2-diol
CID 174800066

Frequently Asked Questions

What is the IUPAC name of 3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol?
The IUPAC name of 3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol (CID 57207221) is 3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol.
What is the SMILES notation for 3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol?
The canonical SMILES for 3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol is OCC(O)CONC1=CCCCC1=Cc1ccccc1.
What is the InChIKey of 3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol?
The InChIKey is VJUNBNFWSCACOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-11-15(19)12-20-17-16-9-5-4-8-14(16)10-13-6-2-1-3-7-13/h1-3,6-7,9-10,15,17-19H,4-5,8,11-12H2.
What are the key properties of 3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol?
3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol has a molecular weight of 275.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropane-1,2-diol is sourced from PubChem (CID 57207221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).