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

C21H32N2O2 — CID 57142299

IUPAC(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)CONC1=CCCCCCC1=Cc1ccccc1
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/h5-7,10-11,13-14,17,20,22-24H,3-4,8-9,12,15-16H2,1-2H3/t20-/m0/s1
InChIKeyYVGUWDWZDDXNNC-FQEVSTJZSA-N
MW344.50 g/mol
LogP3.80
Rot. Bonds8

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

(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol (PubChem CID 57142299) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol
PubChem CID57142299
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)CONC1=CCCCCCC1=Cc1ccccc1
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/h5-7,10-11,13-14,17,20,22-24H,3-4,8-9,12,15-16H2,1-2H3/t20-/m0/s1
InChIKeyYVGUWDWZDDXNNC-FQEVSTJZSA-N
XLogP3.80
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-1,4-bis[[(1R)-1-phenylethyl]amino]butane-2,3-diol
CID 5494858
(2R,3R)-1,4-bis[[(1S)-1-phenylethyl]amino]butane-2,3-diol
CID 5494859
1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol
CID 12606703
1-[(Z)-4-phenylbutan-2-ylideneamino]oxy-3-(propan-2-ylamino)propan-2-ol
CID 44371406
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
3-(1-Phenylbutylamino)propane-1,2-diol
CID 20029880
1-[(4-Phenylbutan-2-yl)amino]propan-2-ol
CID 20504057
1-[(E)-[(2Z)-2-benzylidenecyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol
CID 23353179
1-[1,5-Di-(phenyl)-3-pentyl]-5-(2,3-dihydroxypropyl)-1,5,9-triazanonane
CID 23467813

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol (CID 57142299) is (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@H](O)CONC1=CCCCCCC1=Cc1ccccc1.
What is the InChIKey of (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is YVGUWDWZDDXNNC-FQEVSTJZSA-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/h5-7,10-11,13-14,17,20,22-24H,3-4,8-9,12,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 344.50 g/mol, XLogP of 3.80, 8 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-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 57142299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).