3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol

C13H19NO — CID 102227670

IUPAC3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol
SMILESC[C@H](c1ccccc1)N1C[C@@H]1CCCO
InChIInChI=1S/C13H19NO/c1-11(12-6-3-2-4-7-12)14-10-13(14)8-5-9-15/h2-4,6-7,11,13,15H,5,8-10H2,1H3/t11-,13+,14?/m1/s1
InChIKeyJOXBCUWHPYNNMU-LXKBMQFRSA-N
MW205.30 g/mol
LogP2.20
Rot. Bonds5

About 3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol

3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol (PubChem CID 102227670) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol
PubChem CID102227670
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol
SMILESC[C@H](c1ccccc1)N1C[C@@H]1CCCO
InChIInChI=1S/C13H19NO/c1-11(12-6-3-2-4-7-12)14-10-13(14)8-5-9-15/h2-4,6-7,11,13,15H,5,8-10H2,1H3/t11-,13+,14?/m1/s1
InChIKeyJOXBCUWHPYNNMU-LXKBMQFRSA-N
XLogP2.20
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-phenylethyl]-2-(2-phenylethyl)aziridine
CID 142660934
(2S)-1-[(1S)-1-phenylethyl]-2-(phenylmethoxymethyl)aziridine
CID 10869250
(4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol
CID 138966726
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742
3-[1-[1-(3-aminophenyl)ethyl]pyrrolidin-2-yl]propan-1-ol
CID 55075970
[1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate
CID 59256266
[(2R)-1-(1-phenylethyl)piperidin-2-yl]methanol
CID 139769246
(2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine
CID 14634536
(R)-phenyl-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
CID 134930781
2-phenyl-1-[(1S)-1-phenylethyl]aziridine
CID 71369134
2-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-2-ol
CID 12025791
2-phenyl-1-[1-[(1S)-1-phenylethyl]aziridin-2-yl]ethanol
CID 142660938

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol (CID 102227670) is 3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol is C[C@H](c1ccccc1)N1C[C@@H]1CCCO.
What is the InChIKey of 3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol?
The InChIKey is JOXBCUWHPYNNMU-LXKBMQFRSA-N. The full InChI is InChI=1S/C13H19NO/c1-11(12-6-3-2-4-7-12)14-10-13(14)8-5-9-15/h2-4,6-7,11,13,15H,5,8-10H2,1H3/t11-,13+,14?/m1/s1.
What are the key properties of 3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol?
3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol has a molecular weight of 205.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol is sourced from PubChem (CID 102227670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).