(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol

C20H30N2O2 — CID 57064517

IUPAC(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NC[C@H](O)CONC1=CCCCC1=Cc1ccccc1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)21-14-18(23)15-24-22-19-12-8-7-11-17(19)13-16-9-5-4-6-10-16/h4-6,9-10,12-13,18,21-23H,7-8,11,14-15H2,1-3H3/t18-/m0/s1
InChIKeyREBSQFHCGZUPBJ-SFHVURJKSA-N
MW330.47 g/mol
LogP3.41
Rot. Bonds7

About (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol

(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol (PubChem CID 57064517) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
PubChem CID57064517
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NC[C@H](O)CONC1=CCCCC1=Cc1ccccc1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)21-14-18(23)15-24-22-19-12-8-7-11-17(19)13-16-9-5-4-6-10-16/h4-6,9-10,12-13,18,21-23H,7-8,11,14-15H2,1-3H3/t18-/m0/s1
InChIKeyREBSQFHCGZUPBJ-SFHVURJKSA-N
XLogP3.41
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.41
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

(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-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol
CID 12606704
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-benzylidenecyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol
CID 19744136
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol?
The IUPAC name of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol (CID 57064517) is (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol is CC(C)(C)NC[C@H](O)CONC1=CCCCC1=Cc1ccccc1.
What is the InChIKey of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol?
The InChIKey is REBSQFHCGZUPBJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-20(2,3)21-14-18(23)15-24-22-19-12-8-7-11-17(19)13-16-9-5-4-6-10-16/h4-6,9-10,12-13,18,21-23H,7-8,11,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol?
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol has a molecular weight of 330.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol is sourced from PubChem (CID 57064517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).