(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol

C22H34N2O2 — CID 57122598

IUPAC(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol
SMILESCCCCNC[C@H](O)CONC1=CCCCCCC1=Cc1ccccc1
InChIInChI=1S/C22H34N2O2/c1-2-3-15-23-17-21(25)18-26-24-22-14-10-5-4-9-13-20(22)16-19-11-7-6-8-12-19/h6-8,11-12,14,16,21,23-25H,2-5,9-10,13,15,17-18H2,1H3/t21-/m0/s1
InChIKeyWSTJUYOIKXPDSL-NRFANRHFSA-N
MW358.53 g/mol
LogP4.19
Rot. Bonds10

About (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol

(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol (PubChem CID 57122598) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol
PubChem CID57122598
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol
SMILESCCCCNC[C@H](O)CONC1=CCCCCCC1=Cc1ccccc1
InChIInChI=1S/C22H34N2O2/c1-2-3-15-23-17-21(25)18-26-24-22-14-10-5-4-9-13-20(22)16-19-11-7-6-8-12-19/h6-8,11-12,14,16,21,23-25H,2-5,9-10,13,15,17-18H2,1H3/t21-/m0/s1
InChIKeyWSTJUYOIKXPDSL-NRFANRHFSA-N
XLogP4.19
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol
CID 121306507
1-[(Z)-4-phenylbutan-2-ylideneamino]oxy-3-(propan-2-ylamino)propan-2-ol
CID 44371406
1-(tert-butylamino)-3-[(Z)-4-phenylbutan-2-ylideneamino]oxypropan-2-ol
CID 44371512
3-(1-Phenyl-3-butyl)amino-1,2-propanediol
CID 5195560
3-(1,1-Dimethyl-3-phenylpropylamino)-1,2-dihydroxypropane
CID 12855751
1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol
CID 19744156
1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol
CID 19888978
1-[(E)-[(2Z)-2-benzylidenecyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol
CID 23353179
1-[(2-Benzylidenecyclohexylidene)amino]oxy-3-(hexylamino)propan-2-ol
CID 53784330
6-benzylidene-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56635333
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 56997237
1-[(6-Benzylidenecyclohexen-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
CID 57008120

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol?
The IUPAC name of (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol (CID 57122598) is (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol is CCCCNC[C@H](O)CONC1=CCCCCCC1=Cc1ccccc1.
What is the InChIKey of (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol?
The InChIKey is WSTJUYOIKXPDSL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-2-3-15-23-17-21(25)18-26-24-22-14-10-5-4-9-13-20(22)16-19-11-7-6-8-12-19/h6-8,11-12,14,16,21,23-25H,2-5,9-10,13,15,17-18H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol?
(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol has a molecular weight of 358.53 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol is sourced from PubChem (CID 57122598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).