N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine

C22H30N4 — CID 15510833

IUPACN-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine
SMILESCCCCNCc1ccc2ccc3ccc(CNCCCC)nc3c2n1
InChIInChI=1S/C22H30N4/c1-3-5-13-23-15-19-11-9-17-7-8-18-10-12-20(16-24-14-6-4-2)26-22(18)21(17)25-19/h7-12,23-24H,3-6,13-16H2,1-2H3
InChIKeyKJIZOTNKSQXGMV-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.56
Rot. Bonds10

About N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine

N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine (PubChem CID 15510833) has the molecular formula C22H30N4 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine
PubChem CID15510833
Molecular FormulaC22H30N4
Molecular Weight350.51 g/mol
Exact Mass350.25
IUPAC NameN-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine
SMILESCCCCNCc1ccc2ccc3ccc(CNCCCC)nc3c2n1
InChIInChI=1S/C22H30N4/c1-3-5-13-23-15-19-11-9-17-7-8-18-10-12-20(16-24-14-6-4-2)26-22(18)21(17)25-19/h7-12,23-24H,3-6,13-16H2,1-2H3
InChIKeyKJIZOTNKSQXGMV-UHFFFAOYSA-N
XLogP4.56
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine?
The IUPAC name of N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine (CID 15510833) is N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine is CCCCNCc1ccc2ccc3ccc(CNCCCC)nc3c2n1.
What is the InChIKey of N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine?
The InChIKey is KJIZOTNKSQXGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4/c1-3-5-13-23-15-19-11-9-17-7-8-18-10-12-20(16-24-14-6-4-2)26-22(18)21(17)25-19/h7-12,23-24H,3-6,13-16H2,1-2H3.
What are the key properties of N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine?
N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine has a molecular weight of 350.51 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-(butylaminomethyl)-1,10-phenanthrolin-2-yl]methyl]butan-1-amine is sourced from PubChem (CID 15510833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).