3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline

C15H23BrClNO — CID 114060497

IUPAC3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
SMILESCCC(CC)N(CCOC)c1ccc(CCl)c(Br)c1
InChIInChI=1S/C15H23BrClNO/c1-4-13(5-2)18(8-9-19-3)14-7-6-12(11-17)15(16)10-14/h6-7,10,13H,4-5,8-9,11H2,1-3H3
InChIKeyIWQWKFCDHAKNAS-UHFFFAOYSA-N
MW348.71 g/mol
LogP4.83
Rot. Bonds8

About 3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline

3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline (PubChem CID 114060497) has the molecular formula C15H23BrClNO and a molecular weight of 348.71 g/mol. Its IUPAC name is 3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline.

Molecular Properties

Compound Name3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
PubChem CID114060497
Molecular FormulaC15H23BrClNO
Molecular Weight348.71 g/mol
Exact Mass347.07
IUPAC Name3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
SMILESCCC(CC)N(CCOC)c1ccc(CCl)c(Br)c1
InChIInChI=1S/C15H23BrClNO/c1-4-13(5-2)18(8-9-19-3)14-7-6-12(11-17)15(16)10-14/h6-7,10,13H,4-5,8-9,11H2,1-3H3
InChIKeyIWQWKFCDHAKNAS-UHFFFAOYSA-N
XLogP4.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
CID 107276165
[4-[2-methoxyethyl(pentan-3-yl)amino]-2-methylphenyl]methanol
CID 55038447
2-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 55004666
4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline
CID 82951076
4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 78935497
1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone
CID 104528635
4-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline
CID 107274835
5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005331
4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine
CID 65342498
6-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylpyridin-2-amine
CID 55052887
5-chloro-6-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylpyridin-2-amine
CID 55003117
2-bromo-1-(chloromethyl)-4-methoxybenzene
CID 18624207

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline?
The IUPAC name of 3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline (CID 114060497) is 3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline.
What is the SMILES notation for 3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline?
The canonical SMILES for 3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline is CCC(CC)N(CCOC)c1ccc(CCl)c(Br)c1.
What is the InChIKey of 3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline?
The InChIKey is IWQWKFCDHAKNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrClNO/c1-4-13(5-2)18(8-9-19-3)14-7-6-12(11-17)15(16)10-14/h6-7,10,13H,4-5,8-9,11H2,1-3H3.
What are the key properties of 3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline?
3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline has a molecular weight of 348.71 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline is sourced from PubChem (CID 114060497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).