[(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol

C23H35NO — CID 15415797

IUPAC[(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol
SMILESC[C@@H]1[C@@H](C(O)(C2CCCCC2)C2CCCCC2)N1Cc1ccccc1
InChIInChI=1S/C23H35NO/c1-18-22(24(18)17-19-11-5-2-6-12-19)23(25,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2,5-6,11-12,18,20-22,25H,3-4,7-10,13-17H2,1H3/t18-,22+,24?/m1/s1
InChIKeyBHLNVFPLHHXCBQ-NCNUNHDVSA-N
MW341.54 g/mol
LogP5.15
Rot. Bonds5

About [(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol

[(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol (PubChem CID 15415797) has the molecular formula C23H35NO and a molecular weight of 341.54 g/mol. Its IUPAC name is [(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol.

Molecular Properties

Compound Name[(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol
PubChem CID15415797
Molecular FormulaC23H35NO
Molecular Weight341.54 g/mol
Exact Mass341.27
IUPAC Name[(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol
SMILESC[C@@H]1[C@@H](C(O)(C2CCCCC2)C2CCCCC2)N1Cc1ccccc1
InChIInChI=1S/C23H35NO/c1-18-22(24(18)17-19-11-5-2-6-12-19)23(25,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2,5-6,11-12,18,20-22,25H,3-4,7-10,13-17H2,1H3/t18-,22+,24?/m1/s1
InChIKeyBHLNVFPLHHXCBQ-NCNUNHDVSA-N
XLogP5.15
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.15
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

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(1-benzyl-7-trimethylsilylazepan-2-yl)-trimethylsilane
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2-[(2S,6R)-1-benzyl-2,6-dimethylpiperidin-3-yl]ethanamine
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(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
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1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
(3-cyclopentyl-3-methylbutyl)benzene
CID 102410017
1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride
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[(2R,6S)-1-benzyl-6-(hydroxymethyl)piperidin-2-yl](113C)methanol
CID 59404485
(2S)-1-(benzylamino)-2-cyclohexylpropan-2-ol
CID 129368100

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol?
The IUPAC name of [(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol (CID 15415797) is [(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol.
What is the SMILES notation for [(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol?
The canonical SMILES for [(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol is C[C@@H]1[C@@H](C(O)(C2CCCCC2)C2CCCCC2)N1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol?
The InChIKey is BHLNVFPLHHXCBQ-NCNUNHDVSA-N. The full InChI is InChI=1S/C23H35NO/c1-18-22(24(18)17-19-11-5-2-6-12-19)23(25,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2,5-6,11-12,18,20-22,25H,3-4,7-10,13-17H2,1H3/t18-,22+,24?/m1/s1.
What are the key properties of [(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol?
[(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol has a molecular weight of 341.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-benzyl-3-methylaziridin-2-yl]-dicyclohexylmethanol is sourced from PubChem (CID 15415797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).