5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride

C9H12BrCl2N — CID 173377979

IUPAC5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1cc(Br)ccc1CCl.Cl
InChIInChI=1S/C9H11BrClN.ClH/c1-12(2)9-5-8(10)4-3-7(9)6-11;/h3-5H,6H2,1-2H3;1H
InChIKeyPEDHBSDVZMPTDP-UHFFFAOYSA-N
MW285.01 g/mol
LogP3.68
Rot. Bonds2

About 5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride

5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride (PubChem CID 173377979) has the molecular formula C9H12BrCl2N and a molecular weight of 285.01 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride
PubChem CID173377979
Molecular FormulaC9H12BrCl2N
Molecular Weight285.01 g/mol
Exact Mass282.95
IUPAC Name5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1cc(Br)ccc1CCl.Cl
InChIInChI=1S/C9H11BrClN.ClH/c1-12(2)9-5-8(10)4-3-7(9)6-11;/h3-5H,6H2,1-2H3;1H
InChIKeyPEDHBSDVZMPTDP-UHFFFAOYSA-N
XLogP3.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.01
LogP ≤ 53.68
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

5-bromo-N,N-dimethyl-2-(methylaminomethyl)aniline
CID 43281259
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5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
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5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 63568192
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
CID 63540822
5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline
CID 43270621
5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline
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4-bromo-2-ethyl-N,N-dimethylaniline
CID 21082647
5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005331
4-bromo-2-(bromomethyl)-1-(chloromethyl)benzene
CID 90107482
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CID 146553418
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CID 105067273

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride (CID 173377979) is 5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride is CN(C)c1cc(Br)ccc1CCl.Cl.
What is the InChIKey of 5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride?
The InChIKey is PEDHBSDVZMPTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN.ClH/c1-12(2)9-5-8(10)4-3-7(9)6-11;/h3-5H,6H2,1-2H3;1H.
What are the key properties of 5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride?
5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride has a molecular weight of 285.01 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 173377979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).