oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine

C14H19NO3 — CID 175327746

IUPACoxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine
SMILESC=C(C)C(=O)OCC1CO1.NCc1ccccc1
InChIInChI=1S/C7H9N.C7H10O3/c8-6-7-4-2-1-3-5-7;1-5(2)7(8)10-4-6-3-9-6/h1-5H,6,8H2;6H,1,3-4H2,2H3
InChIKeyHBYGTQMEXDGQEI-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.65
Rot. Bonds4

About oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine

oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine (PubChem CID 175327746) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine
PubChem CID175327746
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameoxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine
SMILESC=C(C)C(=O)OCC1CO1.NCc1ccccc1
InChIInChI=1S/C7H9N.C7H10O3/c8-6-7-4-2-1-3-5-7;1-5(2)7(8)10-4-6-3-9-6/h1-5H,6,8H2;6H,1,3-4H2,2H3
InChIKeyHBYGTQMEXDGQEI-UHFFFAOYSA-N
XLogP1.65
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine 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

[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
1,2-bis(ethenyl)benzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;propa-1,2-diene
CID 174901065
hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87932793
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene
CID 174763598
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87558099
oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione
CID 86748319

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine?
The IUPAC name of oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine (CID 175327746) is oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine.
What is the SMILES notation for oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine?
The canonical SMILES for oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine is C=C(C)C(=O)OCC1CO1.NCc1ccccc1.
What is the InChIKey of oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine?
The InChIKey is HBYGTQMEXDGQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C7H10O3/c8-6-7-4-2-1-3-5-7;1-5(2)7(8)10-4-6-3-9-6/h1-5H,6,8H2;6H,1,3-4H2,2H3.
What are the key properties of oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine?
oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine has a molecular weight of 249.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine is sourced from PubChem (CID 175327746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).