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

C26H38N4 — CID 11731344

IUPACN'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine
SMILESNCCCCNCCCCNCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H38N4/c27-14-5-6-15-28-16-7-8-17-29-18-9-19-30-21-26-24-12-3-1-10-22(24)20-23-11-2-4-13-25(23)26/h1-4,10-13,20,28-30H,5-9,14-19,21,27H2
InChIKeyXVORPIKNPSXGQK-UHFFFAOYSA-N
MW406.62 g/mol
LogP4.17
Rot. Bonds15

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

N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine (PubChem CID 11731344) has the molecular formula C26H38N4 and a molecular weight of 406.62 g/mol. Its IUPAC name is N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine
PubChem CID11731344
Molecular FormulaC26H38N4
Molecular Weight406.62 g/mol
Exact Mass406.31
IUPAC NameN'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine
SMILESNCCCCNCCCCNCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H38N4/c27-14-5-6-15-28-16-7-8-17-29-18-9-19-30-21-26-24-12-3-1-10-22(24)20-23-11-2-4-13-25(23)26/h1-4,10-13,20,28-30H,5-9,14-19,21,27H2
InChIKeyXVORPIKNPSXGQK-UHFFFAOYSA-N
XLogP4.17
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 54.17
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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Related Compounds

N'-(anthracen-9-ylmethyl)butane-1,4-diamine
CID 11208207
N-(3-aminopropyl)-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine
CID 11826638
N'-[3-(anthracen-9-ylmethylamino)propyl]-N-ethylbutane-1,4-diamine
CID 44561364
N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride
CID 11548249
6-(anthracen-9-ylmethylamino)hexan-1-ol
CID 11404042
N-(anthracen-9-ylmethyl)dodecan-1-amine
CID 101083896
N'-(anthracen-9-ylmethyl)propane-1,3-diamine;platinum(2+);2-pyridin-2-ylpyridine;dichloride
CID 11342924
N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride
CID 22244755
N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine
CID 11255033
1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine
CID 91070206
N'-[4-[[10-[[bis(4-aminobutyl)amino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine
CID 73296223
N'-(naphthalen-2-ylmethyl)pentane-1,5-diamine
CID 59231415

Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine?
The IUPAC name of N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine (CID 11731344) is N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine.
What is the SMILES notation for N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine?
The canonical SMILES for N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine is NCCCCNCCCCNCCCNCc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine?
The InChIKey is XVORPIKNPSXGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4/c27-14-5-6-15-28-16-7-8-17-29-18-9-19-30-21-26-24-12-3-1-10-22(24)20-23-11-2-4-13-25(23)26/h1-4,10-13,20,28-30H,5-9,14-19,21,27H2.
What are the key properties of N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine?
N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine has a molecular weight of 406.62 g/mol, XLogP of 4.17, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine is sourced from PubChem (CID 11731344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).