1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine

C28H37N3 — CID 18512680

IUPAC1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine
SMILESNCCCCNCCC(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H37N3/c29-19-10-11-20-30-21-18-28(22-25-12-4-1-5-13-25)31(23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27/h1-9,12-17,28,30H,10-11,18-24,29H2
InChIKeyNSGOFYNTYJTJSI-UHFFFAOYSA-N
MW415.63 g/mol
LogP5.02
Rot. Bonds14

About 1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine

1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine (PubChem CID 18512680) has the molecular formula C28H37N3 and a molecular weight of 415.63 g/mol. Its IUPAC name is 1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine
PubChem CID18512680
Molecular FormulaC28H37N3
Molecular Weight415.63 g/mol
Exact Mass415.30
IUPAC Name1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine
SMILESNCCCCNCCC(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H37N3/c29-19-10-11-20-30-21-18-28(22-25-12-4-1-5-13-25)31(23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27/h1-9,12-17,28,30H,10-11,18-24,29H2
InChIKeyNSGOFYNTYJTJSI-UHFFFAOYSA-N
XLogP5.02
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine?
The IUPAC name of 1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine (CID 18512680) is 1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine.
What is the SMILES notation for 1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine?
The canonical SMILES for 1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine is NCCCCNCCC(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine?
The InChIKey is NSGOFYNTYJTJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3/c29-19-10-11-20-30-21-18-28(22-25-12-4-1-5-13-25)31(23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27/h1-9,12-17,28,30H,10-11,18-24,29H2.
What are the key properties of 1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine?
1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine has a molecular weight of 415.63 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine is sourced from PubChem (CID 18512680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).