4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline

C17H20BrNO — CID 107724479

IUPAC4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline
SMILESCc1cc(OCCCc2ccc(N)cc2)cc(C)c1Br
InChIInChI=1S/C17H20BrNO/c1-12-10-16(11-13(2)17(12)18)20-9-3-4-14-5-7-15(19)8-6-14/h5-8,10-11H,3-4,9,19H2,1-2H3
InChIKeyCZHRLURYMFUJTI-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.66
Rot. Bonds5

About 4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline

4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline (PubChem CID 107724479) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline.

Molecular Properties

Compound Name4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline
PubChem CID107724479
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline
SMILESCc1cc(OCCCc2ccc(N)cc2)cc(C)c1Br
InChIInChI=1S/C17H20BrNO/c1-12-10-16(11-13(2)17(12)18)20-9-3-4-14-5-7-15(19)8-6-14/h5-8,10-11H,3-4,9,19H2,1-2H3
InChIKeyCZHRLURYMFUJTI-UHFFFAOYSA-N
XLogP4.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
CID 107723846
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
CID 43519772
2-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]ethanamine
CID 107726956
4-[3-(3-fluorophenoxy)propyl]aniline
CID 113384386
2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
4-[3-(4-propylphenoxy)propoxy]aniline
CID 62548380
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline
CID 107722857
3-(4-bromo-3,5-dimethylphenoxy)propanamide
CID 107723524
4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline
CID 22688136
3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 92922065

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline?
The IUPAC name of 4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline (CID 107724479) is 4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline.
What is the SMILES notation for 4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline?
The canonical SMILES for 4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline is Cc1cc(OCCCc2ccc(N)cc2)cc(C)c1Br.
What is the InChIKey of 4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline?
The InChIKey is CZHRLURYMFUJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-12-10-16(11-13(2)17(12)18)20-9-3-4-14-5-7-15(19)8-6-14/h5-8,10-11H,3-4,9,19H2,1-2H3.
What are the key properties of 4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline?
4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline has a molecular weight of 334.26 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline is sourced from PubChem (CID 107724479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).