N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine

C12H19BrN2O2 — CID 60888177

IUPACN'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1cc(Br)c(CNCCCN)cc1OC
InChIInChI=1S/C12H19BrN2O2/c1-16-11-6-9(8-15-5-3-4-14)10(13)7-12(11)17-2/h6-7,15H,3-5,8,14H2,1-2H3
InChIKeyKDKVENUOZXONLW-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.90
Rot. Bonds7

About N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine

N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 60888177) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
PubChem CID60888177
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC NameN'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1cc(Br)c(CNCCCN)cc1OC
InChIInChI=1S/C12H19BrN2O2/c1-16-11-6-9(8-15-5-3-4-14)10(13)7-12(11)17-2/h6-7,15H,3-5,8,14H2,1-2H3
InChIKeyKDKVENUOZXONLW-UHFFFAOYSA-N
XLogP1.90
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.90
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]butane-1,4-diamine
CID 60894723
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225544
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
N'-[(4,5-dimethoxy-2-methylphenyl)methyl]butane-1,4-diamine
CID 115201222
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
CID 113465465
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-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
CID 66535665
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604445
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
CID 43220975
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66535689

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine (CID 60888177) is N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine is COc1cc(Br)c(CNCCCN)cc1OC.
What is the InChIKey of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is KDKVENUOZXONLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-16-11-6-9(8-15-5-3-4-14)10(13)7-12(11)17-2/h6-7,15H,3-5,8,14H2,1-2H3.
What are the key properties of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine?
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 303.20 g/mol, XLogP of 1.90, 7 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]propane-1,3-diamine is sourced from PubChem (CID 60888177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).