2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline

C12H17BrClNO — CID 107084755

IUPAC2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline
SMILESCCOCCN(C)c1ccc(Cl)cc1CBr
InChIInChI=1S/C12H17BrClNO/c1-3-16-7-6-15(2)12-5-4-11(14)8-10(12)9-13/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyOXVHXCODMJNQMG-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.71
Rot. Bonds6

About 2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline

2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline (PubChem CID 107084755) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline
PubChem CID107084755
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline
SMILESCCOCCN(C)c1ccc(Cl)cc1CBr
InChIInChI=1S/C12H17BrClNO/c1-3-16-7-6-15(2)12-5-4-11(14)8-10(12)9-13/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyOXVHXCODMJNQMG-UHFFFAOYSA-N
XLogP3.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 107084775
4-chloro-N-(2-ethoxyethyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114852817
2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 107081165
2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084510
2-(bromomethyl)-4-chloro-N-(2,2-difluoroethyl)-N-methylaniline
CID 107085166
N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107082448
4-(aminomethyl)-2-chloro-N-(2-ethoxyethyl)-N-methylaniline
CID 81052953
2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline
CID 107082189
4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline
CID 81055137
2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 107080241
2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
CID 107080090
4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline
CID 107083639

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline?
The IUPAC name of 2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline (CID 107084755) is 2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline?
The canonical SMILES for 2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline is CCOCCN(C)c1ccc(Cl)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline?
The InChIKey is OXVHXCODMJNQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-3-16-7-6-15(2)12-5-4-11(14)8-10(12)9-13/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline?
2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline has a molecular weight of 306.63 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline is sourced from PubChem (CID 107084755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).