trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol

C22H25NO — CID 146163406

IUPACtrans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1N(CC#Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H25NO/c24-22-16-8-7-15-21(22)23(18-20-12-5-2-6-13-20)17-9-14-19-10-3-1-4-11-19/h1-6,10-13,21-22,24H,7-8,15-18H2/t21-,22-/m0/s1
InChIKeyBZDGFWVTIBPGAG-VXKWHMMOSA-N
MW319.45 g/mol
LogP3.84
Rot. Bonds4

About trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol

trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol (PubChem CID 146163406) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol
PubChem CID146163406
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Nametrans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1N(CC#Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H25NO/c24-22-16-8-7-15-21(22)23(18-20-12-5-2-6-13-20)17-9-14-19-10-3-1-4-11-19/h1-6,10-13,21-22,24H,7-8,15-18H2/t21-,22-/m0/s1
InChIKeyBZDGFWVTIBPGAG-VXKWHMMOSA-N
XLogP3.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dibenzylethanolamine
CID 22657
Benzenemethanol, alpha-((bis(phenylmethyl)amino)methyl)-
CID 48897
1-(Diphenylmethyl)azetidin-3-ol
CID 330448
Cyclohexanol, 2-(4-(phenylmethyl)-1-piperidinyl)-, trans-(+-)-
CID 3078230
(1R,2R)-2-(benzylamino)cyclohexanol
CID 2724650
(S)-(+)-2-(Dibenzylamino)-3-phenyl-1-propanol
CID 7019180
trans-(1R,2R)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)cyclohexan-1-ol
CID 1215901
2-[Benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol
CID 2827417
2-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexanol
CID 15925754
2-(4-Benzyl-piperidin-1-yl)-cyclohexanol
CID 15925766
2-[4-(3-Phenyl-propyl)-piperidin-1-yl]-cyclohexanol
CID 15925767
trans-(1R,2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclohexan-1-ol
CID 15925775

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol (CID 146163406) is trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol is O[C@H]1CCCC[C@@H]1N(CC#Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol?
The InChIKey is BZDGFWVTIBPGAG-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H25NO/c24-22-16-8-7-15-21(22)23(18-20-12-5-2-6-13-20)17-9-14-19-10-3-1-4-11-19/h1-6,10-13,21-22,24H,7-8,15-18H2/t21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol has a molecular weight of 319.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[benzyl(3-phenylprop-2-ynyl)amino]cyclohexan-1-ol is sourced from PubChem (CID 146163406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).