N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine

C13H21BrN2O — CID 115203177

IUPACN'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine
SMILESCOc1ccc(Br)cc1CNCCC(C)CN
InChIInChI=1S/C13H21BrN2O/c1-10(8-15)5-6-16-9-11-7-12(14)3-4-13(11)17-2/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3
InChIKeyMAEUCVBJMIQDLZ-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.53
Rot. Bonds7

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

N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine (PubChem CID 115203177) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine
PubChem CID115203177
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC NameN'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine
SMILESCOc1ccc(Br)cc1CNCCC(C)CN
InChIInChI=1S/C13H21BrN2O/c1-10(8-15)5-6-16-9-11-7-12(14)3-4-13(11)17-2/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3
InChIKeyMAEUCVBJMIQDLZ-UHFFFAOYSA-N
XLogP2.53
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119678
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
5-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentan-2-ol
CID 111448910
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 81013850
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine?
The IUPAC name of N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine (CID 115203177) is N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine?
The canonical SMILES for N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine is COc1ccc(Br)cc1CNCCC(C)CN.
What is the InChIKey of N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine?
The InChIKey is MAEUCVBJMIQDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-10(8-15)5-6-16-9-11-7-12(14)3-4-13(11)17-2/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3.
What are the key properties of N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine?
N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine has a molecular weight of 301.23 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115203177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).