N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine

C13H21BrN2O2 — CID 60894723

IUPACN'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
SMILESCOc1cc(Br)c(CNCCCCN)cc1OC
InChIInChI=1S/C13H21BrN2O2/c1-17-12-7-10(9-16-6-4-3-5-15)11(14)8-13(12)18-2/h7-8,16H,3-6,9,15H2,1-2H3
InChIKeyDHYLJVLRUSJERS-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.29
Rot. Bonds8

About N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine

N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine (PubChem CID 60894723) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
PubChem CID60894723
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC NameN'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
SMILESCOc1cc(Br)c(CNCCCCN)cc1OC
InChIInChI=1S/C13H21BrN2O2/c1-17-12-7-10(9-16-6-4-3-5-15)11(14)8-13(12)18-2/h7-8,16H,3-6,9,15H2,1-2H3
InChIKeyDHYLJVLRUSJERS-UHFFFAOYSA-N
XLogP2.29
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
N'-[(4,5-dimethoxy-2-methylphenyl)methyl]butane-1,4-diamine
CID 115201222
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225544
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
CID 66535665
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
CID 113465465
N'-[(4-methoxy-2,5-dimethylphenyl)methyl]butane-1,4-diamine
CID 115201196
N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
CID 60894902
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine
CID 47267472
4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
CID 119316746
N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 542258

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine (CID 60894723) is N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine is COc1cc(Br)c(CNCCCCN)cc1OC.
What is the InChIKey of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine?
The InChIKey is DHYLJVLRUSJERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-17-12-7-10(9-16-6-4-3-5-15)11(14)8-13(12)18-2/h7-8,16H,3-6,9,15H2,1-2H3.
What are the key properties of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine?
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine has a molecular weight of 317.23 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 60894723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).