(4-bromo-2-iodo-5-methylphenyl)methanamine

C8H9BrIN — CID 171018926

IUPAC(4-bromo-2-iodo-5-methylphenyl)methanamine
SMILESCc1cc(CN)c(I)cc1Br
InChIInChI=1S/C8H9BrIN/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,4,11H2,1H3
InChIKeyPGJZGNNVDMWBNP-UHFFFAOYSA-N
MW325.98 g/mol
LogP2.82
Rot. Bonds1

About (4-bromo-2-iodo-5-methylphenyl)methanamine

(4-bromo-2-iodo-5-methylphenyl)methanamine (PubChem CID 171018926) has the molecular formula C8H9BrIN and a molecular weight of 325.98 g/mol. Its IUPAC name is (4-bromo-2-iodo-5-methylphenyl)methanamine.

Molecular Properties

Compound Name(4-bromo-2-iodo-5-methylphenyl)methanamine
PubChem CID171018926
Molecular FormulaC8H9BrIN
Molecular Weight325.98 g/mol
Exact Mass324.90
IUPAC Name(4-bromo-2-iodo-5-methylphenyl)methanamine
SMILESCc1cc(CN)c(I)cc1Br
InChIInChI=1S/C8H9BrIN/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,4,11H2,1H3
InChIKeyPGJZGNNVDMWBNP-UHFFFAOYSA-N
XLogP2.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.98
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-5-iodo-2-methylphenyl)methanamine
CID 171018168
(5-bromo-4-iodo-2-methylphenyl)methanamine
CID 171018435
ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
CID 171563647
(4-bromo-2-fluoro-5-methylphenyl)methanamine;hydrochloride
CID 171906157
2-(aminomethyl)-5-bromo-4-methylphenol;hydrobromide
CID 178200410
(2-bromo-4,5-dimethylphenyl)methanamine
CID 82627715
CID 174002528
CID 174002528
(5-bromo-3-iodo-2-methylphenyl)methanamine
CID 171018365
3-(4-bromo-2,5-dimethylphenyl)propan-1-amine
CID 84801554
(2-iodo-4-methyl-5-nitrophenyl)methanamine
CID 171018323
[2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine
CID 171019851
(5-bromo-4-iodo-2-methoxyphenyl)methanamine
CID 171018559

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-iodo-5-methylphenyl)methanamine?
The IUPAC name of (4-bromo-2-iodo-5-methylphenyl)methanamine (CID 171018926) is (4-bromo-2-iodo-5-methylphenyl)methanamine.
What is the SMILES notation for (4-bromo-2-iodo-5-methylphenyl)methanamine?
The canonical SMILES for (4-bromo-2-iodo-5-methylphenyl)methanamine is Cc1cc(CN)c(I)cc1Br.
What is the InChIKey of (4-bromo-2-iodo-5-methylphenyl)methanamine?
The InChIKey is PGJZGNNVDMWBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrIN/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,4,11H2,1H3.
What are the key properties of (4-bromo-2-iodo-5-methylphenyl)methanamine?
(4-bromo-2-iodo-5-methylphenyl)methanamine has a molecular weight of 325.98 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-iodo-5-methylphenyl)methanamine is sourced from PubChem (CID 171018926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).