trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol

C12H17NO2 — CID 70389532

IUPACtrans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol
SMILESN[C@@]1(O)CCCC[C@@H]1Oc1ccccc1
InChIInChI=1S/C12H17NO2/c13-12(14)9-5-4-8-11(12)15-10-6-2-1-3-7-10/h1-3,6-7,11,14H,4-5,8-9,13H2/t11-,12+/m0/s1
InChIKeyYROPWIHWEFEXRK-NWDGAFQWSA-N
MW207.27 g/mol
LogP1.66
Rot. Bonds2

About trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol

trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol (PubChem CID 70389532) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol
PubChem CID70389532
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nametrans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol
SMILESN[C@@]1(O)CCCC[C@@H]1Oc1ccccc1
InChIInChI=1S/C12H17NO2/c13-12(14)9-5-4-8-11(12)15-10-6-2-1-3-7-10/h1-3,6-7,11,14H,4-5,8-9,13H2/t11-,12+/m0/s1
InChIKeyYROPWIHWEFEXRK-NWDGAFQWSA-N
XLogP1.66
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol?
The IUPAC name of trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol (CID 70389532) is trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol?
The canonical SMILES for trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol is N[C@@]1(O)CCCC[C@@H]1Oc1ccccc1.
What is the InChIKey of trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol?
The InChIKey is YROPWIHWEFEXRK-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H17NO2/c13-12(14)9-5-4-8-11(12)15-10-6-2-1-3-7-10/h1-3,6-7,11,14H,4-5,8-9,13H2/t11-,12+/m0/s1.
What are the key properties of trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol?
trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol has a molecular weight of 207.27 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol is sourced from PubChem (CID 70389532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).