1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol

C15H30N2O4 — CID 10357576

IUPAC1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NCC(O)CO/N=C1\CCCCC1(CO)CO
InChIInChI=1S/C15H30N2O4/c1-14(2,3)16-8-12(20)9-21-17-13-6-4-5-7-15(13,10-18)11-19/h12,16,18-20H,4-11H2,1-3H3/b17-13+
InChIKeyWUALFUBBNRLMEI-GHRIWEEISA-N
MW302.42 g/mol
LogP0.65
Rot. Bonds7

About 1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol

1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol (PubChem CID 10357576) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol
PubChem CID10357576
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Name1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NCC(O)CO/N=C1\CCCCC1(CO)CO
InChIInChI=1S/C15H30N2O4/c1-14(2,3)16-8-12(20)9-21-17-13-6-4-5-7-15(13,10-18)11-19/h12,16,18-20H,4-11H2,1-3H3/b17-13+
InChIKeyWUALFUBBNRLMEI-GHRIWEEISA-N
XLogP0.65
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(tert-butylamino)-3-[(Z)-(3,3,5-trimethylcyclohexylidene)amino]oxypropan-2-ol
CID 5487795
O-(2-hydroxy-3-(tert-butylamino)propyl)-3,3,5-trimethylcyclohexanone oxime
CID 9576962
1-(Tert-butylamino)-3-[(3,3,5-trimethylcyclohexylidene)amino]oxypropan-2-ol
CID 137396
1-(tert-butylamino)-3-[(E)-[2-(hydroxymethyl)cyclohexylidene]amino]oxypropan-2-ol
CID 10265271
1-[(E)-[2-(hydroxymethyl)cyclohexylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol
CID 10355171
1-(tert-butylamino)-3-[(E)-[2-(methoxymethyl)cyclohexylidene]amino]oxypropan-2-ol
CID 10356679
1-[(E)-[2-(methoxymethyl)cyclohexylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol
CID 10378559
1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol
CID 10446830
1-[(Z)-[2-(hydroxymethyl)cyclohexylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol
CID 101679724
1-(tert-butylamino)-3-[(Z)-[2-(hydroxymethyl)cyclohexylidene]amino]oxypropan-2-ol
CID 101679725
(2R)-1-(tert-butylamino)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]oxypropan-2-ol
CID 129365879
(2R)-1-(tert-butylamino)-3-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]oxypropan-2-ol
CID 129365880

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol?
The IUPAC name of 1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol (CID 10357576) is 1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol.
What is the SMILES notation for 1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol?
The canonical SMILES for 1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol is CC(C)(C)NCC(O)CO/N=C1\CCCCC1(CO)CO.
What is the InChIKey of 1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol?
The InChIKey is WUALFUBBNRLMEI-GHRIWEEISA-N. The full InChI is InChI=1S/C15H30N2O4/c1-14(2,3)16-8-12(20)9-21-17-13-6-4-5-7-15(13,10-18)11-19/h12,16,18-20H,4-11H2,1-3H3/b17-13+.
What are the key properties of 1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol?
1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol has a molecular weight of 302.42 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2,2-bis(hydroxymethyl)cyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol is sourced from PubChem (CID 10357576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).