N,N-dibenzyl-3-bromo-2-butoxyaniline

C24H26BrNO — CID 122648895

IUPACN,N-dibenzyl-3-bromo-2-butoxyaniline
SMILESCCCCOc1c(Br)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H26BrNO/c1-2-3-17-27-24-22(25)15-10-16-23(24)26(18-20-11-6-4-7-12-20)19-21-13-8-5-9-14-21/h4-16H,2-3,17-19H2,1H3
InChIKeyMTCZFXPRYIFQSJ-UHFFFAOYSA-N
MW424.38 g/mol
LogP6.83
Rot. Bonds9

About N,N-dibenzyl-3-bromo-2-butoxyaniline

N,N-dibenzyl-3-bromo-2-butoxyaniline (PubChem CID 122648895) has the molecular formula C24H26BrNO and a molecular weight of 424.38 g/mol. Its IUPAC name is N,N-dibenzyl-3-bromo-2-butoxyaniline.

Molecular Properties

Compound NameN,N-dibenzyl-3-bromo-2-butoxyaniline
PubChem CID122648895
Molecular FormulaC24H26BrNO
Molecular Weight424.38 g/mol
Exact Mass423.12
IUPAC NameN,N-dibenzyl-3-bromo-2-butoxyaniline
SMILESCCCCOc1c(Br)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H26BrNO/c1-2-3-17-27-24-22(25)15-10-16-23(24)26(18-20-11-6-4-7-12-20)19-21-13-8-5-9-14-21/h4-16H,2-3,17-19H2,1H3
InChIKeyMTCZFXPRYIFQSJ-UHFFFAOYSA-N
XLogP6.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N,N-dibenzyl-3-bromo-2-butoxyaniline?
The IUPAC name of N,N-dibenzyl-3-bromo-2-butoxyaniline (CID 122648895) is N,N-dibenzyl-3-bromo-2-butoxyaniline.
What is the SMILES notation for N,N-dibenzyl-3-bromo-2-butoxyaniline?
The canonical SMILES for N,N-dibenzyl-3-bromo-2-butoxyaniline is CCCCOc1c(Br)cccc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-3-bromo-2-butoxyaniline?
The InChIKey is MTCZFXPRYIFQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO/c1-2-3-17-27-24-22(25)15-10-16-23(24)26(18-20-11-6-4-7-12-20)19-21-13-8-5-9-14-21/h4-16H,2-3,17-19H2,1H3.
What are the key properties of N,N-dibenzyl-3-bromo-2-butoxyaniline?
N,N-dibenzyl-3-bromo-2-butoxyaniline has a molecular weight of 424.38 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-bromo-2-butoxyaniline is sourced from PubChem (CID 122648895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).