1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine

C11H17BrN2O — CID 116909226

IUPAC1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine
SMILESCNC(c1cc(Br)ccc1OC)N(C)C
InChIInChI=1S/C11H17BrN2O/c1-13-11(14(2)3)9-7-8(12)5-6-10(9)15-4/h5-7,11,13H,1-4H3
InChIKeyJTDHXBQKPDELGY-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.24
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine

1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine (PubChem CID 116909226) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine
PubChem CID116909226
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine
SMILESCNC(c1cc(Br)ccc1OC)N(C)C
InChIInChI=1S/C11H17BrN2O/c1-13-11(14(2)3)9-7-8(12)5-6-10(9)15-4/h5-7,11,13H,1-4H3
InChIKeyJTDHXBQKPDELGY-UHFFFAOYSA-N
XLogP2.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-5-methylphenyl)-N,N',N'-trimethylmethanediamine
CID 116909202
(5-bromo-2-methoxyphenyl)-(methylamino)methanol
CID 116954641
(5-bromo-2-methoxyphenyl)-(dimethylamino)methanethiol
CID 116909388
1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine
CID 116962060
1-(5-bromo-2-chlorophenyl)-1-(5-bromo-2-methoxyphenyl)-N-methylmethanamine
CID 43480017
1-(5-bromo-2-methoxyphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 116938873
2-(5-bromo-2-methoxyphenyl)-N-methylpropan-1-amine
CID 82089445
1-(5-bromo-2-methoxyphenyl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66475724
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
N-[1-(5-bromo-2-methoxyphenyl)ethyl]hydroxylamine
CID 130061479
1-(4-methoxy-2,5-dimethylphenyl)-N,N',N'-trimethylmethanediamine
CID 116909230
4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one
CID 116956001

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine (CID 116909226) is 1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine is CNC(c1cc(Br)ccc1OC)N(C)C.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine?
The InChIKey is JTDHXBQKPDELGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-13-11(14(2)3)9-7-8(12)5-6-10(9)15-4/h5-7,11,13H,1-4H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine?
1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine has a molecular weight of 273.17 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine is sourced from PubChem (CID 116909226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).