1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine

C27H21N5O2 — CID 10011125

IUPAC1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine
SMILESNC(COc1cnc2c(ccc3cccnc32)c1)COc1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C27H21N5O2/c28-21(15-33-22-11-19-7-5-17-3-1-9-29-24(17)26(19)31-13-22)16-34-23-12-20-8-6-18-4-2-10-30-25(18)27(20)32-14-23/h1-14,21H,15-16,28H2
InChIKeyHPYPDGBOACEIRW-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.66
Rot. Bonds6

About 1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine

1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine (PubChem CID 10011125) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine.

Molecular Properties

Compound Name1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine
PubChem CID10011125
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC Name1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine
SMILESNC(COc1cnc2c(ccc3cccnc32)c1)COc1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C27H21N5O2/c28-21(15-33-22-11-19-7-5-17-3-1-9-29-24(17)26(19)31-13-22)16-34-23-12-20-8-6-18-4-2-10-30-25(18)27(20)32-14-23/h1-14,21H,15-16,28H2
InChIKeyHPYPDGBOACEIRW-UHFFFAOYSA-N
XLogP4.66
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine?
The IUPAC name of 1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine (CID 10011125) is 1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine.
What is the SMILES notation for 1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine?
The canonical SMILES for 1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine is NC(COc1cnc2c(ccc3cccnc32)c1)COc1cnc2c(ccc3cccnc32)c1.
What is the InChIKey of 1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine?
The InChIKey is HPYPDGBOACEIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2/c28-21(15-33-22-11-19-7-5-17-3-1-9-29-24(17)26(19)31-13-22)16-34-23-12-20-8-6-18-4-2-10-30-25(18)27(20)32-14-23/h1-14,21H,15-16,28H2.
What are the key properties of 1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine?
1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine has a molecular weight of 447.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,10-phenanthrolin-3-yloxy)propan-2-amine is sourced from PubChem (CID 10011125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).