(2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine

C17H27NO2 — CID 101172450

IUPAC(2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine
SMILESCCCCC[C@H]1[C@H](COCOC)N1Cc1ccccc1
InChIInChI=1S/C17H27NO2/c1-3-4-6-11-16-17(13-20-14-19-2)18(16)12-15-9-7-5-8-10-15/h5,7-10,16-17H,3-4,6,11-14H2,1-2H3/t16-,17-,18?/m0/s1
InChIKeyJQUMPXQGTHASJH-UBFHEZILSA-N
MW277.41 g/mol
LogP3.44
Rot. Bonds10

About (2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine

(2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine (PubChem CID 101172450) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine.

Molecular Properties

Compound Name(2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine
PubChem CID101172450
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine
SMILESCCCCC[C@H]1[C@H](COCOC)N1Cc1ccccc1
InChIInChI=1S/C17H27NO2/c1-3-4-6-11-16-17(13-20-14-19-2)18(16)12-15-9-7-5-8-10-15/h5,7-10,16-17H,3-4,6,11-14H2,1-2H3/t16-,17-,18?/m0/s1
InChIKeyJQUMPXQGTHASJH-UBFHEZILSA-N
XLogP3.44
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanaminium, N-[2-(dodecyloxy)ethyl]-N,N-dimethyl-, chloride
CID 11965151
1-(1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine;hydrochloride
CID 12369963
N-[1,3-dioxan-5-yl(phenyl)methyl]-N-methylprop-2-en-1-amine;hydrochloride
CID 12370008
N,N-dimethyl-1-(5-methyl-1,3-dioxan-5-yl)-1-phenylmethanamine;hydrochloride
CID 12370016
N,N,2-Trimethyl-alpha-phenyl-m-dioxane-5-methylamine
CID 12370021
1-(2-ethyl-1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine
CID 12370022
N,N-dimethyl-1-phenyl-1-(2-propan-2-yl-1,3-dioxan-5-yl)methanamine;hydrochloride
CID 12370024
2-Aziridinemethanol, 1-methyl-3-phenyl-, cis-
CID 3047322
N-[1,3-dioxan-5-yl(phenyl)methyl]-N-ethylethanamine;perchloric acid
CID 12369991
4-[1,3-Dioxan-5-yl(phenyl)methyl]morpholine;hydrochloride
CID 12369995
1-(2-cyclopentyl-1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine
CID 90672815
N-benzyl-2,2-dimethoxy-N-methylethanamine
CID 273620

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine?
The IUPAC name of (2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine (CID 101172450) is (2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine.
What is the SMILES notation for (2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine?
The canonical SMILES for (2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine is CCCCC[C@H]1[C@H](COCOC)N1Cc1ccccc1.
What is the InChIKey of (2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine?
The InChIKey is JQUMPXQGTHASJH-UBFHEZILSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-4-6-11-16-17(13-20-14-19-2)18(16)12-15-9-7-5-8-10-15/h5,7-10,16-17H,3-4,6,11-14H2,1-2H3/t16-,17-,18?/m0/s1.
What are the key properties of (2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine?
(2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine has a molecular weight of 277.41 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine is sourced from PubChem (CID 101172450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).