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

C17H22N2O4 — CID 2844014

IUPACoxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine
SMILESCCCCNCc1cccn1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2.C2H2O4/c1-2-3-11-16-13-15-10-7-12-17(15)14-8-5-4-6-9-14;3-1(4)2(5)6/h4-10,12,16H,2-3,11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyUZHGUJWPNGZLSB-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.52
Rot. Bonds6

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

oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine (PubChem CID 2844014) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound Nameoxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine
PubChem CID2844014
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameoxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine
SMILESCCCCNCc1cccn1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2.C2H2O4/c1-2-3-11-16-13-15-10-7-12-17(15)14-8-5-4-6-9-14;3-1(4)2(5)6/h4-10,12,16H,2-3,11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyUZHGUJWPNGZLSB-UHFFFAOYSA-N
XLogP2.52
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine?
The IUPAC name of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine (CID 2844014) is oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine.
What is the SMILES notation for oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine?
The canonical SMILES for oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine is CCCCNCc1cccn1-c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine?
The InChIKey is UZHGUJWPNGZLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2.C2H2O4/c1-2-3-11-16-13-15-10-7-12-17(15)14-8-5-4-6-9-14;3-1(4)2(5)6/h4-10,12,16H,2-3,11,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine?
oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine has a molecular weight of 318.37 g/mol, XLogP of 2.52, 6 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]butan-1-amine is sourced from PubChem (CID 2844014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).