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

C26H38N4 — CID 91070206

IUPAC1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine
SMILESCCCC(N)N(CCCCN)CCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H38N4/c1-2-10-26(28)30(17-8-7-15-27)18-9-16-29-20-25-23-13-5-3-11-21(23)19-22-12-4-6-14-24(22)25/h3-6,11-14,19,26,29H,2,7-10,15-18,20,27-28H2,1H3
InChIKeyLLLREGUSRRFEHY-UHFFFAOYSA-N
MW406.62 g/mol
LogP4.60
Rot. Bonds13

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

1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine (PubChem CID 91070206) has the molecular formula C26H38N4 and a molecular weight of 406.62 g/mol. Its IUPAC name is 1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine.

Molecular Properties

Compound Name1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine
PubChem CID91070206
Molecular FormulaC26H38N4
Molecular Weight406.62 g/mol
Exact Mass406.31
IUPAC Name1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine
SMILESCCCC(N)N(CCCCN)CCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H38N4/c1-2-10-26(28)30(17-8-7-15-27)18-9-16-29-20-25-23-13-5-3-11-21(23)19-22-12-4-6-14-24(22)25/h3-6,11-14,19,26,29H,2,7-10,15-18,20,27-28H2,1H3
InChIKeyLLLREGUSRRFEHY-UHFFFAOYSA-N
XLogP4.60
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine?
The IUPAC name of 1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine (CID 91070206) is 1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine.
What is the SMILES notation for 1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine?
The canonical SMILES for 1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine is CCCC(N)N(CCCCN)CCCNCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine?
The InChIKey is LLLREGUSRRFEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4/c1-2-10-26(28)30(17-8-7-15-27)18-9-16-29-20-25-23-13-5-3-11-21(23)19-22-12-4-6-14-24(22)25/h3-6,11-14,19,26,29H,2,7-10,15-18,20,27-28H2,1H3.
What are the key properties of 1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine?
1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine has a molecular weight of 406.62 g/mol, XLogP of 4.60, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-aminobutyl)-1-N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,1-diamine is sourced from PubChem (CID 91070206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).