1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine

C9H11BrClNO — CID 116962060

IUPAC1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine
SMILESCNC(Cl)c1cc(Br)ccc1OC
InChIInChI=1S/C9H11BrClNO/c1-12-9(11)7-5-6(10)3-4-8(7)13-2/h3-5,9,12H,1-2H3
InChIKeyHIFAFBHZSQIZIT-UHFFFAOYSA-N
MW264.55 g/mol
LogP2.91
Rot. Bonds3

About 1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine

1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine (PubChem CID 116962060) has the molecular formula C9H11BrClNO and a molecular weight of 264.55 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine
PubChem CID116962060
Molecular FormulaC9H11BrClNO
Molecular Weight264.55 g/mol
Exact Mass262.97
IUPAC Name1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine
SMILESCNC(Cl)c1cc(Br)ccc1OC
InChIInChI=1S/C9H11BrClNO/c1-12-9(11)7-5-6(10)3-4-8(7)13-2/h3-5,9,12H,1-2H3
InChIKeyHIFAFBHZSQIZIT-UHFFFAOYSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-(2,5-dimethoxyphenyl)-N-methylmethanamine
CID 116962039
(5-bromo-2-methoxyphenyl)-(methylamino)methanol
CID 116954641
1-(5-bromo-2-chlorophenyl)-1-(5-bromo-2-methoxyphenyl)-N-methylmethanamine
CID 43480017
1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine
CID 116909226
1-(5-bromo-2-methoxyphenyl)-2,2-dichloroethanol
CID 164892127
N-[1-(5-bromo-2-methoxyphenyl)ethyl]hydroxylamine
CID 130061479
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
1-(5-bromo-2-methoxyphenyl)-2-chloropropan-1-ol
CID 116863652
methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate
CID 94376628
1-(5-bromo-2-chlorophenyl)-1-(5-chloro-2-methoxyphenyl)-N-methylmethanamine
CID 104545863
2-(5-bromo-2-methoxyphenyl)-N-methylpropan-1-amine
CID 82089445
1-(5-bromo-2-methoxyphenyl)-1-(5-chloro-2-fluorophenyl)-N-methylmethanamine
CID 43480054

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine (CID 116962060) is 1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine is CNC(Cl)c1cc(Br)ccc1OC.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine?
The InChIKey is HIFAFBHZSQIZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO/c1-12-9(11)7-5-6(10)3-4-8(7)13-2/h3-5,9,12H,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine?
1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine has a molecular weight of 264.55 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine is sourced from PubChem (CID 116962060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).