trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol

C14H17NO — CID 102730833

IUPACtrans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol
SMILESC#Cc1cccc(N[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C14H17NO/c1-2-11-6-5-7-12(10-11)15-13-8-3-4-9-14(13)16/h1,5-7,10,13-16H,3-4,8-9H2/t13-,14-/m0/s1
InChIKeyUVNWNIMABUVTOL-KBPBESRZSA-N
MW215.30 g/mol
LogP2.38
Rot. Bonds2

About trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol

trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol (PubChem CID 102730833) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol
PubChem CID102730833
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Nametrans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol
SMILESC#Cc1cccc(N[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C14H17NO/c1-2-11-6-5-7-12(10-11)15-13-8-3-4-9-14(13)16/h1,5-7,10,13-16H,3-4,8-9H2/t13-,14-/m0/s1
InChIKeyUVNWNIMABUVTOL-KBPBESRZSA-N
XLogP2.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromoanilino)cyclohexan-1-ol
CID 60884414
trans-(1R,2R)-2-(3-fluoroanilino)cyclopentan-1-ol
CID 93345851
(1S)-2-(3-chloroanilino)cyclopentan-1-ol
CID 167050048
trans-(1R,2R)-2-(3-bromoanilino)cyclopentan-1-ol
CID 102733003
trans-(1R,2R)-2-(3-iodoanilino)cyclopentan-1-ol
CID 102733058
trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol
CID 102730841
trans-(1S,2S)-2-(3-propan-2-ylanilino)cyclohexan-1-ol
CID 102730989
N-(3-ethynylphenyl)cyclopentanesulfonamide
CID 115606508
2-(3-methylsulfanylanilino)cyclopentan-1-ol
CID 60886676
trans-(1S,2S)-2-(3-methoxyanilino)cyclopentan-1-ol
CID 93345904
1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol
CID 43636895
N-(3-ethynylphenyl)-1,1-dioxothian-4-amine
CID 43511415

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol (CID 102730833) is trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol is C#Cc1cccc(N[C@H]2CCCC[C@@H]2O)c1.
What is the InChIKey of trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol?
The InChIKey is UVNWNIMABUVTOL-KBPBESRZSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-11-6-5-7-12(10-11)15-13-8-3-4-9-14(13)16/h1,5-7,10,13-16H,3-4,8-9H2/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol?
trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol has a molecular weight of 215.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol is sourced from PubChem (CID 102730833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).