4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline

C18H22BrNO — CID 115493403

IUPAC4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline
SMILESCCCCc1ccc(OCCNc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H22BrNO/c1-2-3-4-15-5-11-18(12-6-15)21-14-13-20-17-9-7-16(19)8-10-17/h5-12,20H,2-4,13-14H2,1H3
InChIKeyAFMYFMHDKWRDTJ-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.28
Rot. Bonds8

About 4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline

4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline (PubChem CID 115493403) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline
PubChem CID115493403
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline
SMILESCCCCc1ccc(OCCNc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H22BrNO/c1-2-3-4-15-5-11-18(12-6-15)21-14-13-20-17-9-7-16(19)8-10-17/h5-12,20H,2-4,13-14H2,1H3
InChIKeyAFMYFMHDKWRDTJ-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butoxyethyl)-4-butylaniline
CID 63489745
4-butoxy-N-butylaniline
CID 15112153
4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
CID 54799238
N-[2-(3-bromophenoxy)ethyl]-4-propylaniline
CID 63489752
N-[2-(4-ethylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
CID 54800211
N-[2-(4-butylphenoxy)ethyl]-2-ethoxyethanamine
CID 115493382
1-butyl-4-(2-propoxyethoxy)benzene
CID 118150005
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255
N-[2-(2-methylphenoxy)ethyl]-4-(3-phenylpropoxy)aniline
CID 54801188
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline (CID 115493403) is 4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline is CCCCc1ccc(OCCNc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline?
The InChIKey is AFMYFMHDKWRDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-2-3-4-15-5-11-18(12-6-15)21-14-13-20-17-9-7-16(19)8-10-17/h5-12,20H,2-4,13-14H2,1H3.
What are the key properties of 4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline?
4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline has a molecular weight of 348.28 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline is sourced from PubChem (CID 115493403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).