4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine

C13H14BrN3O — CID 65342517

IUPAC4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
SMILESCOc1cc(CNc2cc(Br)ccc2N)ccn1
InChIInChI=1S/C13H14BrN3O/c1-18-13-6-9(4-5-16-13)8-17-12-7-10(14)2-3-11(12)15/h2-7,17H,8,15H2,1H3
InChIKeyJFBTWIDULXLKTG-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.05
Rot. Bonds4

About 4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine

4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine (PubChem CID 65342517) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
PubChem CID65342517
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
SMILESCOc1cc(CNc2cc(Br)ccc2N)ccn1
InChIInChI=1S/C13H14BrN3O/c1-18-13-6-9(4-5-16-13)8-17-12-7-10(14)2-3-11(12)15/h2-7,17H,8,15H2,1H3
InChIKeyJFBTWIDULXLKTG-UHFFFAOYSA-N
XLogP3.05
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362
4-bromo-2-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343343
4-fluoro-5-iodo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 66100905
4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 65343098
3,4-difluoro-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 62991499
5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzamide
CID 62990349
5-bromo-N-[(2-methoxy-4-pyridinyl)methyl]-3-methylpyridin-2-amine
CID 79718796
methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate
CID 62990167
5-ethyl-4-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine
CID 80831799
2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
CID 114881000
5-bromo-N-[(2-methoxy-4-pyridinyl)methyl]-2-methylbenzenesulfonamide
CID 36582613
1-(2-methoxy-4-pyridinyl)-N-methylmethanamine;hydrochloride
CID 154963549

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine (CID 65342517) is 4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine is COc1cc(CNc2cc(Br)ccc2N)ccn1.
What is the InChIKey of 4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine?
The InChIKey is JFBTWIDULXLKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-18-13-6-9(4-5-16-13)8-17-12-7-10(14)2-3-11(12)15/h2-7,17H,8,15H2,1H3.
What are the key properties of 4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine?
4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine has a molecular weight of 308.18 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 65342517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).