3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline

C17H19BrClNO — CID 43690682

IUPAC3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCCCc1ccccc1
InChIInChI=1S/C17H19BrClNO/c1-2-21-17-15(18)11-14(19)12-16(17)20-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,20H,2,6,9-10H2,1H3
InChIKeyZDRJDGZLUXVHBQ-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.55
Rot. Bonds7

About 3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline

3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline (PubChem CID 43690682) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline
PubChem CID43690682
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCCCc1ccccc1
InChIInChI=1S/C17H19BrClNO/c1-2-21-17-15(18)11-14(19)12-16(17)20-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,20H,2,6,9-10H2,1H3
InChIKeyZDRJDGZLUXVHBQ-UHFFFAOYSA-N
XLogP5.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.55
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-benzyl-3-bromo-5-chloro-2-ethoxyaniline
CID 43690745
2-ethoxy-5-methyl-N-(3-phenylpropyl)aniline
CID 83961718
3-bromo-5-chloro-N-(cyclopropylmethyl)-2-ethoxyaniline
CID 43690788
3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline
CID 106528343
3-bromo-5-chloro-N-(3-phenylpropyl)pyridin-2-amine
CID 114835697
2,5-dichloro-N-(3-phenylpropyl)aniline
CID 29049060
3-bromo-5-chloro-N-[(2,4-dichlorophenyl)methyl]-2-ethoxyaniline
CID 43690723
2-(3-bromo-5-chloro-2-ethoxyanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 134042832
N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-chlorobenzamide
CID 30208430
3-bromo-5-chloro-2-ethoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936473
2-[(3-bromo-5-chloro-2-ethoxyanilino)methyl]-2-ethylbutan-1-ol
CID 81412513
3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63432667

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline (CID 43690682) is 3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline is CCOc1c(Br)cc(Cl)cc1NCCCc1ccccc1.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline?
The InChIKey is ZDRJDGZLUXVHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-2-21-17-15(18)11-14(19)12-16(17)20-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,20H,2,6,9-10H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline?
3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline has a molecular weight of 368.70 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline is sourced from PubChem (CID 43690682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).