[2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate

C17H22N2O5 — CID 122597612

IUPAC[2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)ONCc1cccc(CN)c1
InChIInChI=1S/C17H22N2O5/c1-3-16(20)22-11-15(12-23-17(21)4-2)24-19-10-14-7-5-6-13(8-14)9-18/h3-8,15,19H,1-2,9-12,18H2
InChIKeyYGGHWIWQLKFXAC-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.99
Rot. Bonds11

About [2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 122597612) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID122597612
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)ONCc1cccc(CN)c1
InChIInChI=1S/C17H22N2O5/c1-3-16(20)22-11-15(12-23-17(21)4-2)24-19-10-14-7-5-6-13(8-14)9-18/h3-8,15,19H,1-2,9-12,18H2
InChIKeyYGGHWIWQLKFXAC-UHFFFAOYSA-N
XLogP0.99
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 122597609
[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
CID 89212097
4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate
CID 122597611
[3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 139530551
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
[3-prop-2-enoyloxy-2-[[3-[[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]methyl]phenyl]methylcarbamoyloxymethyl]-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 134452923
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 167629788
phenylmethanamine;prop-2-enoic acid;hydrochloride
CID 174938765
3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978
N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine
CID 145380896
2-(dimethylamino)ethyl prop-2-enoate;phenylmethanamine;hydrochloride
CID 174580927

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 122597612) is [2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)ONCc1cccc(CN)c1.
What is the InChIKey of [2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is YGGHWIWQLKFXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-16(20)22-11-15(12-23-17(21)4-2)24-19-10-14-7-5-6-13(8-14)9-18/h3-8,15,19H,1-2,9-12,18H2.
What are the key properties of [2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate?
[2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 334.37 g/mol, XLogP of 0.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 122597612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).