N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine

C27H40N4 — CID 10875457

IUPACN'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine
SMILESNCCCCNCCCCNCCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H40N4/c28-15-5-6-16-29-17-7-8-18-30-19-9-10-20-31-22-27-25-13-3-1-11-23(25)21-24-12-2-4-14-26(24)27/h1-4,11-14,21,29-31H,5-10,15-20,22,28H2
InChIKeyIJWFKKQEOWGDGC-UHFFFAOYSA-N
MW420.65 g/mol
LogP4.56
Rot. Bonds16

About N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine

N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine (PubChem CID 10875457) has the molecular formula C27H40N4 and a molecular weight of 420.65 g/mol. Its IUPAC name is N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine
PubChem CID10875457
Molecular FormulaC27H40N4
Molecular Weight420.65 g/mol
Exact Mass420.33
IUPAC NameN'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine
SMILESNCCCCNCCCCNCCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H40N4/c28-15-5-6-16-29-17-7-8-18-30-19-9-10-20-31-22-27-25-13-3-1-11-23(25)21-24-12-2-4-14-26(24)27/h1-4,11-14,21,29-31H,5-10,15-20,22,28H2
InChIKeyIJWFKKQEOWGDGC-UHFFFAOYSA-N
XLogP4.56
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 54.56
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'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine?
The IUPAC name of N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine (CID 10875457) is N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine.
What is the SMILES notation for N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine?
The canonical SMILES for N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine is NCCCCNCCCCNCCCCNCc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine?
The InChIKey is IJWFKKQEOWGDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4/c28-15-5-6-16-29-17-7-8-18-30-19-9-10-20-31-22-27-25-13-3-1-11-23(25)21-24-12-2-4-14-26(24)27/h1-4,11-14,21,29-31H,5-10,15-20,22,28H2.
What are the key properties of N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine?
N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine has a molecular weight of 420.65 g/mol, XLogP of 4.56, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine is sourced from PubChem (CID 10875457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).