N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline

C24H26BrNO — CID 155682265

IUPACN,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline
SMILESCOC(C)(C)c1cc(Br)cc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C24H26BrNO/c1-24(2,27-3)21-14-22(25)16-23(15-21)26(17-19-10-6-4-7-11-19)18-20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3
InChIKeyNRSWLWAHFZPPTE-UHFFFAOYSA-N
MW424.38 g/mol
LogP6.54
Rot. Bonds7

About N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline

N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline (PubChem CID 155682265) has the molecular formula C24H26BrNO and a molecular weight of 424.38 g/mol. Its IUPAC name is N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline.

Molecular Properties

Compound NameN,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline
PubChem CID155682265
Molecular FormulaC24H26BrNO
Molecular Weight424.38 g/mol
Exact Mass423.12
IUPAC NameN,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline
SMILESCOC(C)(C)c1cc(Br)cc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C24H26BrNO/c1-24(2,27-3)21-14-22(25)16-23(15-21)26(17-19-10-6-4-7-11-19)18-20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3
InChIKeyNRSWLWAHFZPPTE-UHFFFAOYSA-N
XLogP6.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline?
The IUPAC name of N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline (CID 155682265) is N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline.
What is the SMILES notation for N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline?
The canonical SMILES for N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline is COC(C)(C)c1cc(Br)cc(N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline?
The InChIKey is NRSWLWAHFZPPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO/c1-24(2,27-3)21-14-22(25)16-23(15-21)26(17-19-10-6-4-7-11-19)18-20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3.
What are the key properties of N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline?
N,N-dibenzyl-3-bromo-5-(2-methoxypropan-2-yl)aniline has a molecular weight of 424.38 g/mol, XLogP of 6.54, 7 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-5-(2-methoxypropan-2-yl)aniline is sourced from PubChem (CID 155682265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).