3-bromo-N-[(4-propoxyphenyl)methyl]aniline

C16H18BrNO — CID 29054457

IUPAC3-bromo-N-[(4-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccc(CNc2cccc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO/c1-2-10-19-16-8-6-13(7-9-16)12-18-15-5-3-4-14(17)11-15/h3-9,11,18H,2,10,12H2,1H3
InChIKeyLVYHVQANLIFNLU-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.85
Rot. Bonds6

About 3-bromo-N-[(4-propoxyphenyl)methyl]aniline

3-bromo-N-[(4-propoxyphenyl)methyl]aniline (PubChem CID 29054457) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-bromo-N-[(4-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[(4-propoxyphenyl)methyl]aniline
PubChem CID29054457
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name3-bromo-N-[(4-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccc(CNc2cccc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO/c1-2-10-19-16-8-6-13(7-9-16)12-18-15-5-3-4-14(17)11-15/h3-9,11,18H,2,10,12H2,1H3
InChIKeyLVYHVQANLIFNLU-UHFFFAOYSA-N
XLogP4.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
CID 29041093
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline
CID 43435807
5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 63478441
3-(2-ethoxyethoxy)-N-[[4-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802106
1-bromo-3-[(4-propoxyphenoxy)methyl]benzene
CID 60645272
N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934782
5-methyl-N-[(4-propoxyphenyl)methyl]pyridin-3-amine
CID 103823979
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-propoxyphenyl)methyl]aniline?
The IUPAC name of 3-bromo-N-[(4-propoxyphenyl)methyl]aniline (CID 29054457) is 3-bromo-N-[(4-propoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-N-[(4-propoxyphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-N-[(4-propoxyphenyl)methyl]aniline is CCCOc1ccc(CNc2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-propoxyphenyl)methyl]aniline?
The InChIKey is LVYHVQANLIFNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-2-10-19-16-8-6-13(7-9-16)12-18-15-5-3-4-14(17)11-15/h3-9,11,18H,2,10,12H2,1H3.
What are the key properties of 3-bromo-N-[(4-propoxyphenyl)methyl]aniline?
3-bromo-N-[(4-propoxyphenyl)methyl]aniline has a molecular weight of 320.23 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 29054457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).