5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline

C16H17BrClNO — CID 63478441

IUPAC5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccc(CNc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C16H17BrClNO/c1-2-9-20-14-6-3-12(4-7-14)11-19-16-10-13(17)5-8-15(16)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeySXFNETINJFLJAD-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.50
Rot. Bonds6

About 5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline

5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline (PubChem CID 63478441) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline
PubChem CID63478441
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccc(CNc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C16H17BrClNO/c1-2-9-20-14-6-3-12(4-7-14)11-19-16-10-13(17)5-8-15(16)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeySXFNETINJFLJAD-UHFFFAOYSA-N
XLogP5.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline
CID 104726150
3-bromo-N-[(4-propoxyphenyl)methyl]aniline
CID 29054457
4-[(5-bromo-2-chloroanilino)methyl]benzonitrile
CID 55130313
5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline
CID 63478094
4-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]aniline
CID 43347330
5-bromo-2-chloro-N-[(4-cyclopropylphenyl)methyl]aniline
CID 79983845
5-bromo-N-[(4-ethoxyphenyl)methyl]-2-methoxyaniline
CID 61060250
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
N-[(4-bromophenyl)methyl]-4-methyl-2-propoxyaniline
CID 63453167
2,5-dichloro-N-[(4-ethoxyphenyl)methyl]-4-methylaniline
CID 104726046
3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline
CID 54796910
N-(4-bromo-2-chlorophenyl)-4-propoxybenzamide
CID 8863043

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline?
The IUPAC name of 5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline (CID 63478441) is 5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline?
The canonical SMILES for 5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline is CCCOc1ccc(CNc2cc(Br)ccc2Cl)cc1.
What is the InChIKey of 5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline?
The InChIKey is SXFNETINJFLJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-2-9-20-14-6-3-12(4-7-14)11-19-16-10-13(17)5-8-15(16)18/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of 5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline?
5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline has a molecular weight of 354.68 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 63478441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).