1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine

C13H21BrN2O — CID 116949009

IUPAC1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine
SMILESCNC(c1cc(Br)ccc1OC)C(C)(C)CN
InChIInChI=1S/C13H21BrN2O/c1-13(2,8-15)12(16-3)10-7-9(14)5-6-11(10)17-4/h5-7,12,16H,8,15H2,1-4H3
InChIKeyWEZREWRUXMWULJ-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.70
Rot. Bonds5

About 1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine

1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine (PubChem CID 116949009) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine
PubChem CID116949009
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine
SMILESCNC(c1cc(Br)ccc1OC)C(C)(C)CN
InChIInChI=1S/C13H21BrN2O/c1-13(2,8-15)12(16-3)10-7-9(14)5-6-11(10)17-4/h5-7,12,16H,8,15H2,1-4H3
InChIKeyWEZREWRUXMWULJ-UHFFFAOYSA-N
XLogP2.70
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-3-methylphenyl)-N,2,2-trimethylpropane-1,3-diamine
CID 116948987
1-(4,5-dimethoxy-2-methylphenyl)-N,2,2-trimethylpropane-1,3-diamine
CID 116949042
1-(5-bromo-2-methoxyphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 116938873
1-(2,5-difluoro-4-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine
CID 116949070
(5-bromo-2-methoxyphenyl)-(methylamino)methanol
CID 116954641
1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine
CID 116962060
4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953728
4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene
CID 63435538
2-(5-bromo-2-methoxyphenyl)-N-methylpropan-1-amine
CID 82089445
1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine
CID 116909226
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
1-(5-bromo-2-ethoxyphenyl)-1-(2-methoxyphenyl)-N-methylmethanamine
CID 43487355

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine (CID 116949009) is 1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine is CNC(c1cc(Br)ccc1OC)C(C)(C)CN.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine?
The InChIKey is WEZREWRUXMWULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-13(2,8-15)12(16-3)10-7-9(14)5-6-11(10)17-4/h5-7,12,16H,8,15H2,1-4H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine?
1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine has a molecular weight of 301.23 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 116949009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).