N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine

C14H23BrN2O — CID 113410224

IUPACN'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
SMILESCCCNCCCNCc1ccc(Br)cc1OC
InChIInChI=1S/C14H23BrN2O/c1-3-7-16-8-4-9-17-11-12-5-6-13(15)10-14(12)18-2/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3
InChIKeyOMJIHHJHJUFZAL-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.94
Rot. Bonds9

About N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine

N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine (PubChem CID 113410224) has the molecular formula C14H23BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
PubChem CID113410224
Molecular FormulaC14H23BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC NameN'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
SMILESCCCNCCCNCc1ccc(Br)cc1OC
InChIInChI=1S/C14H23BrN2O/c1-3-7-16-8-4-9-17-11-12-5-6-13(15)10-14(12)18-2/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3
InChIKeyOMJIHHJHJUFZAL-UHFFFAOYSA-N
XLogP2.94
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.94
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

N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283161
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(2-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 43472507
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine?
The IUPAC name of N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine (CID 113410224) is N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine is CCCNCCCNCc1ccc(Br)cc1OC.
What is the InChIKey of N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine?
The InChIKey is OMJIHHJHJUFZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-3-7-16-8-4-9-17-11-12-5-6-13(15)10-14(12)18-2/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3.
What are the key properties of N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine?
N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine has a molecular weight of 315.25 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine is sourced from PubChem (CID 113410224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).