3-isocyanopropanoic acid;1-phenylethanamine

C12H16N2O2 — CID 88788134

IUPAC3-isocyanopropanoic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.[C-]#[N+]CCC(=O)O
InChIInChI=1S/C8H11N.C4H5NO2/c1-7(9)8-5-3-2-4-6-8;1-5-3-2-4(6)7/h2-7H,9H2,1H3;2-3H2,(H,6,7)
InChIKeyAOCAXBXRZMLEBU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.09
Rot. Bonds3

About 3-isocyanopropanoic acid;1-phenylethanamine

3-isocyanopropanoic acid;1-phenylethanamine (PubChem CID 88788134) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-isocyanopropanoic acid;1-phenylethanamine.

Molecular Properties

Compound Name3-isocyanopropanoic acid;1-phenylethanamine
PubChem CID88788134
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-isocyanopropanoic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.[C-]#[N+]CCC(=O)O
InChIInChI=1S/C8H11N.C4H5NO2/c1-7(9)8-5-3-2-4-6-8;1-5-3-2-4(6)7/h2-7H,9H2,1H3;2-3H2,(H,6,7)
InChIKeyAOCAXBXRZMLEBU-UHFFFAOYSA-N
XLogP2.09
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-isocyanoacetic acid;1-phenylethanamine
CID 88788030
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
fluorobenzene;2-hydroxyacetic acid;1-phenylethanamine
CID 173397063
ethane;(1R)-1-phenylethanamine
CID 142977390
benzene-1,2-diol;1-phenylethanamine
CID 174442381
methanol;molecular fluorine;1-phenylethanamine;hydrate
CID 144635435
ethane;formamide;1-phenylethanamine
CID 154651145
1-phenylethanamine;toluene
CID 143029898
CID 68539443
CID 68539443
[(2R)-2-phenylpropyl] carbamate
CID 175384997
cyclohexanecarboxylic acid;(1R)-1-phenylethanamine
CID 129012028
2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105

Frequently Asked Questions

What is the IUPAC name of 3-isocyanopropanoic acid;1-phenylethanamine?
The IUPAC name of 3-isocyanopropanoic acid;1-phenylethanamine (CID 88788134) is 3-isocyanopropanoic acid;1-phenylethanamine.
What is the SMILES notation for 3-isocyanopropanoic acid;1-phenylethanamine?
The canonical SMILES for 3-isocyanopropanoic acid;1-phenylethanamine is CC(N)c1ccccc1.[C-]#[N+]CCC(=O)O.
What is the InChIKey of 3-isocyanopropanoic acid;1-phenylethanamine?
The InChIKey is AOCAXBXRZMLEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C4H5NO2/c1-7(9)8-5-3-2-4-6-8;1-5-3-2-4(6)7/h2-7H,9H2,1H3;2-3H2,(H,6,7).
What are the key properties of 3-isocyanopropanoic acid;1-phenylethanamine?
3-isocyanopropanoic acid;1-phenylethanamine has a molecular weight of 220.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanopropanoic acid;1-phenylethanamine is sourced from PubChem (CID 88788134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).