1-porphyrin-2-ylethanamine

C22H17N5 — CID 67918883

IUPAC1-porphyrin-2-ylethanamine
SMILESCC(N)C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C22H17N5/c1-13(23)21-11-20-10-18-5-4-16(25-18)8-14-2-3-15(24-14)9-17-6-7-19(26-17)12-22(21)27-20/h2-13H,23H2,1H3/b14-8-,15-9-,16-8-,17-9-,18-10-,19-12-,20-10-,22-12-
InChIKeyJOTLWODIAYFVKN-STNYGCSESA-N
MW351.41 g/mol
LogP3.30
Rot. Bonds1

About 1-porphyrin-2-ylethanamine

1-porphyrin-2-ylethanamine (PubChem CID 67918883) has the molecular formula C22H17N5 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-porphyrin-2-ylethanamine.

Molecular Properties

Compound Name1-porphyrin-2-ylethanamine
PubChem CID67918883
Molecular FormulaC22H17N5
Molecular Weight351.41 g/mol
Exact Mass351.15
IUPAC Name1-porphyrin-2-ylethanamine
SMILESCC(N)C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C22H17N5/c1-13(23)21-11-20-10-18-5-4-16(25-18)8-14-2-3-15(24-14)9-17-6-7-19(26-17)12-22(21)27-20/h2-13H,23H2,1H3/b14-8-,15-9-,16-8-,17-9-,18-10-,19-12-,20-10-,22-12-
InChIKeyJOTLWODIAYFVKN-STNYGCSESA-N
XLogP3.30
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-porphyrin-2-ylethanamine?
The IUPAC name of 1-porphyrin-2-ylethanamine (CID 67918883) is 1-porphyrin-2-ylethanamine.
What is the SMILES notation for 1-porphyrin-2-ylethanamine?
The canonical SMILES for 1-porphyrin-2-ylethanamine is CC(N)C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.
What is the InChIKey of 1-porphyrin-2-ylethanamine?
The InChIKey is JOTLWODIAYFVKN-STNYGCSESA-N. The full InChI is InChI=1S/C22H17N5/c1-13(23)21-11-20-10-18-5-4-16(25-18)8-14-2-3-15(24-14)9-17-6-7-19(26-17)12-22(21)27-20/h2-13H,23H2,1H3/b14-8-,15-9-,16-8-,17-9-,18-10-,19-12-,20-10-,22-12-.
What are the key properties of 1-porphyrin-2-ylethanamine?
1-porphyrin-2-ylethanamine has a molecular weight of 351.41 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-porphyrin-2-ylethanamine is sourced from PubChem (CID 67918883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).