N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine

C28H27BrN2 — CID 171637668

IUPACN-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine
SMILESBrc1ccc(CNCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H27BrN2/c29-27-18-16-23(17-19-27)22-30-20-21-31-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19,30-31H,20-22H2
InChIKeyJWIZXGFDUHKTRD-UHFFFAOYSA-N
MW471.44 g/mol
LogP6.12
Rot. Bonds9

About N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine

N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine (PubChem CID 171637668) has the molecular formula C28H27BrN2 and a molecular weight of 471.44 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine
PubChem CID171637668
Molecular FormulaC28H27BrN2
Molecular Weight471.44 g/mol
Exact Mass470.14
IUPAC NameN-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine
SMILESBrc1ccc(CNCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H27BrN2/c29-27-18-16-23(17-19-27)22-30-20-21-31-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19,30-31H,20-22H2
InChIKeyJWIZXGFDUHKTRD-UHFFFAOYSA-N
XLogP6.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine (CID 171637668) is N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine is Brc1ccc(CNCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine?
The InChIKey is JWIZXGFDUHKTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2/c29-27-18-16-23(17-19-27)22-30-20-21-31-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19,30-31H,20-22H2.
What are the key properties of N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine?
N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine has a molecular weight of 471.44 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N'-tritylethane-1,2-diamine is sourced from PubChem (CID 171637668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).