trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol

C13H17NO3 — CID 102730964

IUPACtrans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c15-11-4-2-1-3-10(11)14-9-5-6-12-13(7-9)17-8-16-12/h5-7,10-11,14-15H,1-4,8H2/t10-,11-/m0/s1
InChIKeyKLQVLHRXKQUIGB-QWRGUYRKSA-N
MW235.28 g/mol
LogP2.13
Rot. Bonds2

About trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol

trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol (PubChem CID 102730964) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol
PubChem CID102730964
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametrans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c15-11-4-2-1-3-10(11)14-9-5-6-12-13(7-9)17-8-16-12/h5-7,10-11,14-15H,1-4,8H2/t10-,11-/m0/s1
InChIKeyKLQVLHRXKQUIGB-QWRGUYRKSA-N
XLogP2.13
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclohexan-1-ol
CID 60886931
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclopentan-1-ol
CID 60886680
2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile
CID 62741289
N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193591
N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine
CID 79536079
N-(8-tricyclo[5.2.1.02,6]decanyl)-1,3-benzodioxol-5-amine
CID 43503205
trans-(1S,2S)-2-(3,4-difluoroanilino)cyclohexan-1-ol
CID 102730932
2-(2,3-dihydro-1H-inden-5-ylamino)cyclohexan-1-ol
CID 60886704
(4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 52911953
trans-(1S,2S)-2-[3-(dimethylamino)-4-methylanilino]cyclohexan-1-ol
CID 102731527
2-(4-aminoanilino)cyclohexan-1-ol
CID 62358477
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol (CID 102730964) is trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol is O[C@H]1CCCC[C@@H]1Nc1ccc2c(c1)OCO2.
What is the InChIKey of trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol?
The InChIKey is KLQVLHRXKQUIGB-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17NO3/c15-11-4-2-1-3-10(11)14-9-5-6-12-13(7-9)17-8-16-12/h5-7,10-11,14-15H,1-4,8H2/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol?
trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol has a molecular weight of 235.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol is sourced from PubChem (CID 102730964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).