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

C14H23BrN2O — CID 115201513

IUPACN'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine
SMILESCOc1ccc(Br)cc1CCN(C)CCCCN
InChIInChI=1S/C14H23BrN2O/c1-17(9-4-3-8-16)10-7-12-11-13(15)5-6-14(12)18-2/h5-6,11H,3-4,7-10,16H2,1-2H3
InChIKeyOAMKNULDZLGDRN-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.67
Rot. Bonds8

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

N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine (PubChem CID 115201513) has the molecular formula C14H23BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine
PubChem CID115201513
Molecular FormulaC14H23BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC NameN'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine
SMILESCOc1ccc(Br)cc1CCN(C)CCCCN
InChIInChI=1S/C14H23BrN2O/c1-17(9-4-3-8-16)10-7-12-11-13(15)5-6-14(12)18-2/h5-6,11H,3-4,7-10,16H2,1-2H3
InChIKeyOAMKNULDZLGDRN-UHFFFAOYSA-N
XLogP2.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylmethanediamine
CID 115226195
4-amino-N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115155486
2-[2-(5-bromo-2-methoxyphenyl)ethyl-methylamino]acetamide
CID 115260219
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
N'-[2-(2-methoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 94258994
2-N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-N,3-dimethylbutane-1,2-diamine
CID 115138344
N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 115207139
N'-[2-(2-methoxyphenyl)ethyl]-N'-methylhexane-1,6-diamine;oxalic acid
CID 67634798
3-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]propan-1-ol
CID 115217130
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-phenylethanamine
CID 782861
4-(5-bromo-2-ethoxyphenyl)butan-1-amine
CID 65305852
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylmethanediamine
CID 115226171

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine (CID 115201513) is N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine is COc1ccc(Br)cc1CCN(C)CCCCN.
What is the InChIKey of N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine?
The InChIKey is OAMKNULDZLGDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-17(9-4-3-8-16)10-7-12-11-13(15)5-6-14(12)18-2/h5-6,11H,3-4,7-10,16H2,1-2H3.
What are the key properties of N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine?
N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine has a molecular weight of 315.25 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 115201513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).