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

C33H39N3 — CID 101096515

IUPACN'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine
SMILESc1ccc(CNCCCCNCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H39N3/c1-5-16-29(17-6-1)28-35-25-14-13-24-34-26-15-27-36-33(30-18-7-2-8-19-30,31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-12,16-23,34-36H,13-15,24-28H2
InChIKeyNBQIAUGEBRHXSG-UHFFFAOYSA-N
MW477.70 g/mol
LogP6.12
Rot. Bonds15

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

N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine (PubChem CID 101096515) has the molecular formula C33H39N3 and a molecular weight of 477.70 g/mol. Its IUPAC name is N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine
PubChem CID101096515
Molecular FormulaC33H39N3
Molecular Weight477.70 g/mol
Exact Mass477.31
IUPAC NameN'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine
SMILESc1ccc(CNCCCCNCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H39N3/c1-5-16-29(17-6-1)28-35-25-14-13-24-34-26-15-27-36-33(30-18-7-2-8-19-30,31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-12,16-23,34-36H,13-15,24-28H2
InChIKeyNBQIAUGEBRHXSG-UHFFFAOYSA-N
XLogP6.12
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 56.12
H-Bond Donors ≤ 53
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-benzyl-N'-tritylbutane-1,4-diamine
CID 11037211
N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine
CID 101358103
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine
CID 171637668
N-benzyl-13-[2-[3-(benzylamino)propyl]hydrazinyl]tridecan-1-amine
CID 57123635
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride
CID 11440858
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
CID 67649302
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
N'-benzyl-N-(3-silylpropyl)tridecane-1,13-diamine
CID 164972132
4-(benzylamino)butane-1-selenol
CID 175343698
N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride
CID 14086599

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine?
The IUPAC name of N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine (CID 101096515) is N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine.
What is the SMILES notation for N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine?
The canonical SMILES for N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine is c1ccc(CNCCCCNCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine?
The InChIKey is NBQIAUGEBRHXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3/c1-5-16-29(17-6-1)28-35-25-14-13-24-34-26-15-27-36-33(30-18-7-2-8-19-30,31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-12,16-23,34-36H,13-15,24-28H2.
What are the key properties of N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine?
N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine has a molecular weight of 477.70 g/mol, XLogP of 6.12, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine is sourced from PubChem (CID 101096515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).