N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

C14H23BrN2O2 — CID 66538948

IUPACN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(Br)c(CNCCCN(C)C)c1OC
InChIInChI=1S/C14H23BrN2O2/c1-17(2)9-5-8-16-10-11-12(15)6-7-13(18-3)14(11)19-4/h6-7,16H,5,8-10H2,1-4H3
InChIKeyXRMYAZVFIGZDMD-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.51
Rot. Bonds8

About N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 66538948) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID66538948
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(Br)c(CNCCCN(C)C)c1OC
InChIInChI=1S/C14H23BrN2O2/c1-17(2)9-5-8-16-10-11-12(15)6-7-13(18-3)14(11)19-4/h6-7,16H,5,8-10H2,1-4H3
InChIKeyXRMYAZVFIGZDMD-UHFFFAOYSA-N
XLogP2.51
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
CID 66537363
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538646
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538452
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
CID 66537434
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537297
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 66539002
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538543
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538742
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538979
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537474
2-[2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]ethylamino]ethanol
CID 66538981

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 66538948) is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is COc1ccc(Br)c(CNCCCN(C)C)c1OC.
What is the InChIKey of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is XRMYAZVFIGZDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c1-17(2)9-5-8-16-10-11-12(15)6-7-13(18-3)14(11)19-4/h6-7,16H,5,8-10H2,1-4H3.
What are the key properties of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 331.25 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 66538948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).