N'-[3-(ditritylamino)propyl]butane-1,4-diamine

C45H47N3 — CID 69196848

IUPACN'-[3-(ditritylamino)propyl]butane-1,4-diamine
SMILESNCCCCNCCCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H47N3/c46-34-19-20-35-47-36-21-37-48(44(38-22-7-1-8-23-38,39-24-9-2-10-25-39)40-26-11-3-12-27-40)45(41-28-13-4-14-29-41,42-30-15-5-16-31-42)43-32-17-6-18-33-43/h1-18,22-33,47H,19-21,34-37,46H2
InChIKeyGDIAZOBPUKHIIB-UHFFFAOYSA-N
MW629.89 g/mol
LogP8.99
Rot. Bonds16

About N'-[3-(ditritylamino)propyl]butane-1,4-diamine

N'-[3-(ditritylamino)propyl]butane-1,4-diamine (PubChem CID 69196848) has the molecular formula C45H47N3 and a molecular weight of 629.89 g/mol. Its IUPAC name is N'-[3-(ditritylamino)propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-(ditritylamino)propyl]butane-1,4-diamine
PubChem CID69196848
Molecular FormulaC45H47N3
Molecular Weight629.89 g/mol
Exact Mass629.38
IUPAC NameN'-[3-(ditritylamino)propyl]butane-1,4-diamine
SMILESNCCCCNCCCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H47N3/c46-34-19-20-35-47-36-21-37-48(44(38-22-7-1-8-23-38,39-24-9-2-10-25-39)40-26-11-3-12-27-40)45(41-28-13-4-14-29-41,42-30-15-5-16-31-42)43-32-17-6-18-33-43/h1-18,22-33,47H,19-21,34-37,46H2
InChIKeyGDIAZOBPUKHIIB-UHFFFAOYSA-N
XLogP8.99
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.89
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[3-aminopropyl(trityl)amino]propyl]propane-1,3-diamine
CID 146412397
1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-phenylethanol
CID 177368261
N'-benzylheptane-1,7-diamine
CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617
N'-butyl-N'-tritylheptane-1,7-diamine
CID 163501061
N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
CID 45261767
1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine
CID 18512680
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine
CID 101358103
4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid
CID 101161176

Frequently Asked Questions

What is the IUPAC name of N'-[3-(ditritylamino)propyl]butane-1,4-diamine?
The IUPAC name of N'-[3-(ditritylamino)propyl]butane-1,4-diamine (CID 69196848) is N'-[3-(ditritylamino)propyl]butane-1,4-diamine.
What is the SMILES notation for N'-[3-(ditritylamino)propyl]butane-1,4-diamine?
The canonical SMILES for N'-[3-(ditritylamino)propyl]butane-1,4-diamine is NCCCCNCCCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[3-(ditritylamino)propyl]butane-1,4-diamine?
The InChIKey is GDIAZOBPUKHIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N3/c46-34-19-20-35-47-36-21-37-48(44(38-22-7-1-8-23-38,39-24-9-2-10-25-39)40-26-11-3-12-27-40)45(41-28-13-4-14-29-41,42-30-15-5-16-31-42)43-32-17-6-18-33-43/h1-18,22-33,47H,19-21,34-37,46H2.
What are the key properties of N'-[3-(ditritylamino)propyl]butane-1,4-diamine?
N'-[3-(ditritylamino)propyl]butane-1,4-diamine has a molecular weight of 629.89 g/mol, XLogP of 8.99, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(ditritylamino)propyl]butane-1,4-diamine is sourced from PubChem (CID 69196848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).