5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline

C14H21BrClNO2 — CID 55005331

IUPAC5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
SMILESCOCCN(c1cc(Br)ccc1CCl)C(C)COC
InChIInChI=1S/C14H21BrClNO2/c1-11(10-19-3)17(6-7-18-2)14-8-13(15)5-4-12(14)9-16/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyJSENQRVBWNPKOW-UHFFFAOYSA-N
MW350.68 g/mol
LogP3.68
Rot. Bonds8

About 5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline

5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline (PubChem CID 55005331) has the molecular formula C14H21BrClNO2 and a molecular weight of 350.68 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
PubChem CID55005331
Molecular FormulaC14H21BrClNO2
Molecular Weight350.68 g/mol
Exact Mass349.04
IUPAC Name5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
SMILESCOCCN(c1cc(Br)ccc1CCl)C(C)COC
InChIInChI=1S/C14H21BrClNO2/c1-11(10-19-3)17(6-7-18-2)14-8-13(15)5-4-12(14)9-16/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyJSENQRVBWNPKOW-UHFFFAOYSA-N
XLogP3.68
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-5-bromo-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005537
4-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)pyridin-3-amine
CID 105067390
5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63541934
5-bromo-2-[(cyclopropylamino)methyl]-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 82959718
4-(chloromethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005281
2-(1-aminoethyl)-4-bromo-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 82968759
4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine
CID 65342498
3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 114060497
5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride
CID 173377979
2-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 55004666
2-(2-aminobutyl)-5-bromo-N,N-bis(2-methoxyethyl)aniline
CID 63817422
2-(aminomethyl)-5-bromo-N,N-bis(2-methoxyethyl)aniline
CID 61418446

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
The IUPAC name of 5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline (CID 55005331) is 5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
The canonical SMILES for 5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline is COCCN(c1cc(Br)ccc1CCl)C(C)COC.
What is the InChIKey of 5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
The InChIKey is JSENQRVBWNPKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO2/c1-11(10-19-3)17(6-7-18-2)14-8-13(15)5-4-12(14)9-16/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of 5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline has a molecular weight of 350.68 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline is sourced from PubChem (CID 55005331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).