N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine

C25H36N4 — CID 10907622

IUPACN'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine
SMILESNCCCCNCCCNCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H36N4/c26-13-5-6-14-27-15-7-16-28-17-8-18-29-20-25-23-11-3-1-9-21(23)19-22-10-2-4-12-24(22)25/h1-4,9-12,19,27-29H,5-8,13-18,20,26H2
InChIKeyNTSIGXZPDYHYFY-UHFFFAOYSA-N
MW392.59 g/mol
LogP3.78
Rot. Bonds14

About N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine

N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine (PubChem CID 10907622) has the molecular formula C25H36N4 and a molecular weight of 392.59 g/mol. Its IUPAC name is N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine
PubChem CID10907622
Molecular FormulaC25H36N4
Molecular Weight392.59 g/mol
Exact Mass392.29
IUPAC NameN'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine
SMILESNCCCCNCCCNCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H36N4/c26-13-5-6-14-27-15-7-16-28-17-8-18-29-20-25-23-11-3-1-9-21(23)19-22-10-2-4-12-24(22)25/h1-4,9-12,19,27-29H,5-8,13-18,20,26H2
InChIKeyNTSIGXZPDYHYFY-UHFFFAOYSA-N
XLogP3.78
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine?
The IUPAC name of N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine (CID 10907622) is N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine.
What is the SMILES notation for N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine?
The canonical SMILES for N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine is NCCCCNCCCNCCCNCc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine?
The InChIKey is NTSIGXZPDYHYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4/c26-13-5-6-14-27-15-7-16-28-17-8-18-29-20-25-23-11-3-1-9-21(23)19-22-10-2-4-12-24(22)25/h1-4,9-12,19,27-29H,5-8,13-18,20,26H2.
What are the key properties of N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine?
N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine has a molecular weight of 392.59 g/mol, XLogP of 3.78, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-(anthracen-9-ylmethylamino)propylamino]propyl]butane-1,4-diamine is sourced from PubChem (CID 10907622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).