2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline

C14H20Br2ClNO — CID 139649116

IUPAC2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline
SMILESClc1ccc(OCCCCBr)c(NCCCCBr)c1
InChIInChI=1S/C14H20Br2ClNO/c15-7-1-3-9-18-13-11-12(17)5-6-14(13)19-10-4-2-8-16/h5-6,11,18H,1-4,7-10H2
InChIKeyLTQKROVSEDKTPI-UHFFFAOYSA-N
MW413.58 g/mol
LogP5.48
Rot. Bonds10

About 2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline

2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline (PubChem CID 139649116) has the molecular formula C14H20Br2ClNO and a molecular weight of 413.58 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline.

Molecular Properties

Compound Name2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline
PubChem CID139649116
Molecular FormulaC14H20Br2ClNO
Molecular Weight413.58 g/mol
Exact Mass410.96
IUPAC Name2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline
SMILESClc1ccc(OCCCCBr)c(NCCCCBr)c1
InChIInChI=1S/C14H20Br2ClNO/c15-7-1-3-9-18-13-11-12(17)5-6-14(13)19-10-4-2-8-16/h5-6,11,18H,1-4,7-10H2
InChIKeyLTQKROVSEDKTPI-UHFFFAOYSA-N
XLogP5.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromopentyl)-2,4-dichloroaniline
CID 10804944
N-[4-(2,4-dichlorophenoxy)butyl]-2-methoxyaniline
CID 54798108
4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline
CID 82095779
5-chloro-2-fluoro-N-(4-methoxybutyl)aniline
CID 115735656
5-chloro-N-(3-fluoropropyl)-2-methoxyaniline
CID 81106313
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405
3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline
CID 54798338
5-(5-chloro-2-methoxyanilino)pentanenitrile
CID 60678778
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54798398
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-propoxyaniline
CID 63453538

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline?
The IUPAC name of 2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline (CID 139649116) is 2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline.
What is the SMILES notation for 2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline?
The canonical SMILES for 2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline is Clc1ccc(OCCCCBr)c(NCCCCBr)c1.
What is the InChIKey of 2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline?
The InChIKey is LTQKROVSEDKTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2ClNO/c15-7-1-3-9-18-13-11-12(17)5-6-14(13)19-10-4-2-8-16/h5-6,11,18H,1-4,7-10H2.
What are the key properties of 2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline?
2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline has a molecular weight of 413.58 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-N-(4-bromobutyl)-5-chloroaniline is sourced from PubChem (CID 139649116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).