2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline

C12H17BrClN — CID 107079890

IUPAC2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline
SMILESCCN(c1cc(Cl)ccc1CBr)C(C)C
InChIInChI=1S/C12H17BrClN/c1-4-15(9(2)3)12-7-11(14)6-5-10(12)8-13/h5-7,9H,4,8H2,1-3H3
InChIKeyHGZMCQXBMMHISB-UHFFFAOYSA-N
MW290.63 g/mol
LogP4.47
Rot. Bonds4

About 2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline

2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline (PubChem CID 107079890) has the molecular formula C12H17BrClN and a molecular weight of 290.63 g/mol. Its IUPAC name is 2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline
PubChem CID107079890
Molecular FormulaC12H17BrClN
Molecular Weight290.63 g/mol
Exact Mass289.02
IUPAC Name2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline
SMILESCCN(c1cc(Cl)ccc1CBr)C(C)C
InChIInChI=1S/C12H17BrClN/c1-4-15(9(2)3)12-7-11(14)6-5-10(12)8-13/h5-7,9H,4,8H2,1-3H3
InChIKeyHGZMCQXBMMHISB-UHFFFAOYSA-N
XLogP4.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
CID 107080090
2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline
CID 107082189
5-chloro-2-(ethylaminomethyl)-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 114853034
2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107085009
2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-propan-2-ylaniline
CID 114847920
2-N-[5-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190004
N-butan-2-yl-5-chloro-N-ethyl-2-[(2-methylpropylamino)methyl]aniline
CID 114848070
5-chloro-N-ethyl-N-(1-methoxypropan-2-yl)-2-(methylaminomethyl)aniline
CID 114850215
2-(2-aminobutyl)-5-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 114861047
2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
CID 114849745
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82947935
2-(5-chloro-N-ethyl-2-methylanilino)propanoic acid
CID 133150346

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline?
The IUPAC name of 2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline (CID 107079890) is 2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline.
What is the SMILES notation for 2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline?
The canonical SMILES for 2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline is CCN(c1cc(Cl)ccc1CBr)C(C)C.
What is the InChIKey of 2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline?
The InChIKey is HGZMCQXBMMHISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN/c1-4-15(9(2)3)12-7-11(14)6-5-10(12)8-13/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline?
2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline has a molecular weight of 290.63 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline is sourced from PubChem (CID 107079890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).