1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine

C14H23BrN2O — CID 114077686

IUPAC1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine
SMILESCCCCN(C)C(CN)c1cc(OC)ccc1Br
InChIInChI=1S/C14H23BrN2O/c1-4-5-8-17(2)14(10-16)12-9-11(18-3)6-7-13(12)15/h6-7,9,14H,4-5,8,10,16H2,1-3H3
InChIKeyRYQQBBWVQAITIW-UHFFFAOYSA-N
MW315.26 g/mol
LogP3.19
Rot. Bonds7

About 1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine

1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine (PubChem CID 114077686) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine
PubChem CID114077686
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC Name1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine
SMILESCCCCN(C)C(CN)c1cc(OC)ccc1Br
InChIInChI=1S/C14H23BrN2O/c1-4-5-8-17(2)14(10-16)12-9-11(18-3)6-7-13(12)15/h6-7,9,14H,4-5,8,10,16H2,1-3H3
InChIKeyRYQQBBWVQAITIW-UHFFFAOYSA-N
XLogP3.19
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine
CID 43141158
1-(2-bromo-5-methoxyphenyl)-N-cyclopropyl-N-methylethane-1,2-diamine
CID 114077687
1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 66158220
(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
CID 130673057
(1S)-1-(2-bromo-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171224414
(1R)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171224399
1-(2-bromo-5-chlorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 66158412
1-(2-bromo-5-methoxyphenyl)nonan-1-ol
CID 105085691
(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine
CID 171224402
N'-[2-amino-1-(2-bromophenyl)ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63693386
1-(2,5-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79842302
1-(2-bromo-5-chlorophenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 66157032

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine (CID 114077686) is 1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine is CCCCN(C)C(CN)c1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine?
The InChIKey is RYQQBBWVQAITIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-4-5-8-17(2)14(10-16)12-9-11(18-3)6-7-13(12)15/h6-7,9,14H,4-5,8,10,16H2,1-3H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine?
1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine has a molecular weight of 315.26 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 114077686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).