diaminomethyl 3-phenylprop-2-enoate

C10H12N2O2 — CID 59346009

IUPACdiaminomethyl 3-phenylprop-2-enoate
SMILESNC(N)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C10H12N2O2/c11-10(12)14-9(13)7-6-8-4-2-1-3-5-8/h1-7,10H,11-12H2
InChIKeyBYYJQJPOVIENRX-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.44
Rot. Bonds3

About diaminomethyl 3-phenylprop-2-enoate

diaminomethyl 3-phenylprop-2-enoate (PubChem CID 59346009) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is diaminomethyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Namediaminomethyl 3-phenylprop-2-enoate
PubChem CID59346009
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Namediaminomethyl 3-phenylprop-2-enoate
SMILESNC(N)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C10H12N2O2/c11-10(12)14-9(13)7-6-8-4-2-1-3-5-8/h1-7,10H,11-12H2
InChIKeyBYYJQJPOVIENRX-UHFFFAOYSA-N
XLogP0.44
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,2-diaminoethyl 3-phenylprop-2-enoate
CID 151604287
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
amino 3-phenylprop-2-enoate
CID 67189797
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518

Frequently Asked Questions

What is the IUPAC name of diaminomethyl 3-phenylprop-2-enoate?
The IUPAC name of diaminomethyl 3-phenylprop-2-enoate (CID 59346009) is diaminomethyl 3-phenylprop-2-enoate.
What is the SMILES notation for diaminomethyl 3-phenylprop-2-enoate?
The canonical SMILES for diaminomethyl 3-phenylprop-2-enoate is NC(N)OC(=O)C=Cc1ccccc1.
What is the InChIKey of diaminomethyl 3-phenylprop-2-enoate?
The InChIKey is BYYJQJPOVIENRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c11-10(12)14-9(13)7-6-8-4-2-1-3-5-8/h1-7,10H,11-12H2.
What are the key properties of diaminomethyl 3-phenylprop-2-enoate?
diaminomethyl 3-phenylprop-2-enoate has a molecular weight of 192.22 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethyl 3-phenylprop-2-enoate is sourced from PubChem (CID 59346009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).