3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline

C17H20BrNO — CID 63452270

IUPAC3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline
SMILESCOCc1c(Br)cccc1NCC(C)c1ccccc1
InChIInChI=1S/C17H20BrNO/c1-13(14-7-4-3-5-8-14)11-19-17-10-6-9-16(18)15(17)12-20-2/h3-10,13,19H,11-12H2,1-2H3
InChIKeyXSRPFNJSXWAGOF-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.81
Rot. Bonds6

About 3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline

3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline (PubChem CID 63452270) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline
PubChem CID63452270
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline
SMILESCOCc1c(Br)cccc1NCC(C)c1ccccc1
InChIInChI=1S/C17H20BrNO/c1-13(14-7-4-3-5-8-14)11-19-17-10-6-9-16(18)15(17)12-20-2/h3-10,13,19H,11-12H2,1-2H3
InChIKeyXSRPFNJSXWAGOF-UHFFFAOYSA-N
XLogP4.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
CID 103242753
3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
CID 62340357
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452354
2-[3-bromo-2-(methoxymethyl)anilino]-1-(furan-2-yl)ethanol
CID 61168153
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine
CID 107445429
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107706265
N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933876
N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 114525098
3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline
CID 104806440
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452786

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline?
The IUPAC name of 3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline (CID 63452270) is 3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline.
What is the SMILES notation for 3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline?
The canonical SMILES for 3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline is COCc1c(Br)cccc1NCC(C)c1ccccc1.
What is the InChIKey of 3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline?
The InChIKey is XSRPFNJSXWAGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-13(14-7-4-3-5-8-14)11-19-17-10-6-9-16(18)15(17)12-20-2/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of 3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline?
3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline has a molecular weight of 334.26 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline is sourced from PubChem (CID 63452270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).