oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine

C16H18N2O4 — CID 649605

IUPACoxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cccn1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C14H16N2.C2H2O4/c1-2-10-15-12-14-9-6-11-16(14)13-7-4-3-5-8-13;3-1(4)2(5)6/h2-9,11,15H,1,10,12H2;(H,3,4)(H,5,6)
InChIKeyNXBPZKQBKMVRJX-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.91
Rot. Bonds5

About oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine

oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine (PubChem CID 649605) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Nameoxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine
PubChem CID649605
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameoxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cccn1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C14H16N2.C2H2O4/c1-2-10-15-12-14-9-6-11-16(14)13-7-4-3-5-8-13;3-1(4)2(5)6/h2-9,11,15H,1,10,12H2;(H,3,4)(H,5,6)
InChIKeyNXBPZKQBKMVRJX-UHFFFAOYSA-N
XLogP1.91
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine?
The IUPAC name of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine (CID 649605) is oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine is C=CCNCc1cccn1-c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is NXBPZKQBKMVRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2.C2H2O4/c1-2-10-15-12-14-9-6-11-16(14)13-7-4-3-5-8-13;3-1(4)2(5)6/h2-9,11,15H,1,10,12H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine?
oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 302.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 649605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).