(1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol

C23H27NO — CID 11121169

IUPAC(1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol
SMILESC=C[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C23H27NO/c1-2-21(23(25)20-16-10-5-11-17-20)24-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h2-4,6-9,12-15,20-21,23,25H,1,5,10-11,16-17H2/t21-,23+/m0/s1
InChIKeyAPNGERZVHAQNSQ-JTHBVZDNSA-N
MW333.48 g/mol
LogP5.02
Rot. Bonds6

About (1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol

(1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol (PubChem CID 11121169) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol
PubChem CID11121169
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol
SMILESC=C[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C23H27NO/c1-2-21(23(25)20-16-10-5-11-17-20)24-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h2-4,6-9,12-15,20-21,23,25H,1,5,10-11,16-17H2/t21-,23+/m0/s1
InChIKeyAPNGERZVHAQNSQ-JTHBVZDNSA-N
XLogP5.02
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 208995
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CID 208997
2-(Benzylideneamino)-1-phenyl-1-propanol
CID 3342267
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CID 10911227
trans-2-(Benzylidenamino)-cyclohexanol
CID 15737537
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CID 22993501
[6-(4-Fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),3,6,13-tetraen-5-yl]methanol
CID 53874604
2,4-Diphenyl-3-azabicyclo [3,3,1]non-2-en-9-ol
CID 13383584
5-phenyl-4a,6a,10a,10b-tetrahydro-4H-pyrano[3,2-c]quinoline
CID 91077288
(1R,2S)-2-(benzylideneamino)-1,2-diphenylethanol
CID 101237804
(1S,2R)-2-(benzylideneamino)-1,2-diphenylethanol
CID 101237805

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol?
The IUPAC name of (1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol (CID 11121169) is (1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol.
What is the SMILES notation for (1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol?
The canonical SMILES for (1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol is C=C[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](O)C1CCCCC1.
What is the InChIKey of (1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol?
The InChIKey is APNGERZVHAQNSQ-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H27NO/c1-2-21(23(25)20-16-10-5-11-17-20)24-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h2-4,6-9,12-15,20-21,23,25H,1,5,10-11,16-17H2/t21-,23+/m0/s1.
What are the key properties of (1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol?
(1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol has a molecular weight of 333.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(benzhydrylideneamino)-1-cyclohexylbut-3-en-1-ol is sourced from PubChem (CID 11121169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).