3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline

C18H22BrNO — CID 107630254

IUPAC3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline
SMILESCCCOc1ccc(C(C)Nc2cccc(Br)c2C)cc1
InChIInChI=1S/C18H22BrNO/c1-4-12-21-16-10-8-15(9-11-16)14(3)20-18-7-5-6-17(19)13(18)2/h5-11,14,20H,4,12H2,1-3H3
InChIKeyBYEWJJMHXCBTAM-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.72
Rot. Bonds6

About 3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline

3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline (PubChem CID 107630254) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline
PubChem CID107630254
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline
SMILESCCCOc1ccc(C(C)Nc2cccc(Br)c2C)cc1
InChIInChI=1S/C18H22BrNO/c1-4-12-21-16-10-8-15(9-11-16)14(3)20-18-7-5-6-17(19)13(18)2/h5-11,14,20H,4,12H2,1-3H3
InChIKeyBYEWJJMHXCBTAM-UHFFFAOYSA-N
XLogP5.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-methylaniline
CID 107630164
2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43109686
2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 103478542
3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 107629620
2,6-dibromo-N-[1-(4-ethoxyphenyl)ethyl]aniline
CID 107597432
2-(2-bromoanilino)-2-(4-propoxyphenyl)ethanol
CID 62497133
3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 104775825
1,3-dimethyl-N-[1-(4-propoxyphenyl)ethyl]pyrazol-4-amine
CID 104955808
4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 65437836
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methylaniline
CID 107630093
2,5-difluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43103926
3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43094821

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline (CID 107630254) is 3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline is CCCOc1ccc(C(C)Nc2cccc(Br)c2C)cc1.
What is the InChIKey of 3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline?
The InChIKey is BYEWJJMHXCBTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-4-12-21-16-10-8-15(9-11-16)14(3)20-18-7-5-6-17(19)13(18)2/h5-11,14,20H,4,12H2,1-3H3.
What are the key properties of 3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline?
3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline has a molecular weight of 348.28 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline is sourced from PubChem (CID 107630254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).