[(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol

C10H13NO — CID 3047322

IUPAC[(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol
SMILESCN1[C@H](CO)[C@@H]1c1ccccc1
InChIInChI=1S/C10H13NO/c1-11-9(7-12)10(11)8-5-3-2-4-6-8/h2-6,9-10,12H,7H2,1H3/t9-,10+,11?/m1/s1
InChIKeyHXWKVVPFOVNXCP-JKIOLJMWSA-N
MW163.22 g/mol
LogP1.03
Rot. Bonds2

About [(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol

[(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol (PubChem CID 3047322) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is [(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol
PubChem CID3047322
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name[(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol
SMILESCN1[C@H](CO)[C@@H]1c1ccccc1
InChIInChI=1S/C10H13NO/c1-11-9(7-12)10(11)8-5-3-2-4-6-8/h2-6,9-10,12H,7H2,1H3/t9-,10+,11?/m1/s1
InChIKeyHXWKVVPFOVNXCP-JKIOLJMWSA-N
XLogP1.03
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.03
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

N-Benzyl-N-methylethanolamine
CID 66876
(2RS)-2-(Dimethylamino)-2-phenylbutanol
CID 3016037
3-(N-Benzyl-N-methylamino)propan-1-ol
CID 79884
2-Aziridinemethanol, 1-(phenylmethyl)-
CID 3047321
[(2S)-1-benzylpyrrolidin-2-yl]methanol
CID 719760
Benzyl(2-hydroxyethyl)dimethylammonium chloride
CID 3014549
(S)-(+)-2-(Dibenzylamino)-3-phenyl-1-propanol
CID 7019180
N-Benzyl-2-hydroxy-N,N-dimethylethan-1-aminium bromide
CID 10706443
2-(Benzyl-methyl-amino)-cyclohexanol
CID 13816598
N-(2-Hydroxyethyl)-N,N-dimethylbenzenemethanaminium
CID 25772
2-(Aziridin-1-yl)-1-phenylpropan-1-ol
CID 56200
1-Piperidineethanol, beta-phenyl-
CID 199647

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol?
The IUPAC name of [(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol (CID 3047322) is [(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol?
The canonical SMILES for [(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol is CN1[C@H](CO)[C@@H]1c1ccccc1.
What is the InChIKey of [(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol?
The InChIKey is HXWKVVPFOVNXCP-JKIOLJMWSA-N. The full InChI is InChI=1S/C10H13NO/c1-11-9(7-12)10(11)8-5-3-2-4-6-8/h2-6,9-10,12H,7H2,1H3/t9-,10+,11?/m1/s1.
What are the key properties of [(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol?
[(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol has a molecular weight of 163.22 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-methyl-3-phenylaziridin-2-yl]methanol is sourced from PubChem (CID 3047322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).