[1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine

C13H20N2O2 — CID 117010060

IUPAC[1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine
SMILESCOc1ccc(CCN2CC2CN)cc1OC
InChIInChI=1S/C13H20N2O2/c1-16-12-4-3-10(7-13(12)17-2)5-6-15-9-11(15)8-14/h3-4,7,11H,5-6,8-9,14H2,1-2H3
InChIKeyKOKQIPDVQVCGEA-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.89
Rot. Bonds6

About [1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine

[1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine (PubChem CID 117010060) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is [1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine
PubChem CID117010060
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name[1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine
SMILESCOc1ccc(CCN2CC2CN)cc1OC
InChIInChI=1S/C13H20N2O2/c1-16-12-4-3-10(7-13(12)17-2)5-6-15-9-11(15)8-14/h3-4,7,11H,5-6,8-9,14H2,1-2H3
InChIKeyKOKQIPDVQVCGEA-UHFFFAOYSA-N
XLogP0.89
TPSA47.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 52988220
(4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
CID 11898939
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
[4-[(3,4-dimethoxyphenyl)methyl]morpholin-3-yl]methanamine
CID 83096554
[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
CID 54171177
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylethyl)piperidine;hydrobromide
CID 54603548
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
4-[2-[2-(3,4-dimethoxyphenyl)ethyldiselanyl]ethyl]-1,2-dimethoxybenzene
CID 13133800
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
(1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124797539

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine?
The IUPAC name of [1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine (CID 117010060) is [1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine.
What is the SMILES notation for [1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine?
The canonical SMILES for [1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine is COc1ccc(CCN2CC2CN)cc1OC.
What is the InChIKey of [1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine?
The InChIKey is KOKQIPDVQVCGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-16-12-4-3-10(7-13(12)17-2)5-6-15-9-11(15)8-14/h3-4,7,11H,5-6,8-9,14H2,1-2H3.
What are the key properties of [1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine?
[1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine has a molecular weight of 236.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine is sourced from PubChem (CID 117010060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).