(3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium

C13H21BrNO+ — CID 4742597

IUPAC(3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium
SMILESCCC(CC)[NH2+]Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-4-11(5-2)15-9-10-6-7-13(16-3)12(14)8-10/h6-8,11,15H,4-5,9H2,1-3H3/p+1
InChIKeyIJDYKKKSHQMOHN-UHFFFAOYSA-O
MW287.22 g/mol
LogP2.71
Rot. Bonds6

About (3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium

(3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium (PubChem CID 4742597) has the molecular formula C13H21BrNO+ and a molecular weight of 287.22 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium
PubChem CID4742597
Molecular FormulaC13H21BrNO+
Molecular Weight287.22 g/mol
Exact Mass286.08
IUPAC Name(3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium
SMILESCCC(CC)[NH2+]Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-4-11(5-2)15-9-10-6-7-13(16-3)12(14)8-10/h6-8,11,15H,4-5,9H2,1-3H3/p+1
InChIKeyIJDYKKKSHQMOHN-UHFFFAOYSA-O
XLogP2.71
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 115044915
(3-bromo-4-methoxyphenyl)methanamine
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(3-bromo-4-methoxyphenyl)methyl-cyclopentylazanium
CID 4743348
N-[(3-bromo-4-methoxyphenyl)methyl]-1-phenylpropan-1-amine
CID 62048590
[1-(3-bromo-4-methoxyphenyl)-3-ethylpentan-2-yl]hydrazine
CID 105290221
1-(3-bromo-4-methoxyphenyl)-3-ethoxybutan-2-amine
CID 64542009
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-methoxyethyl)butan-2-amine
CID 54942276
1-(3-bromo-4-methoxyphenyl)-3-methoxy-N-methylpentan-2-amine
CID 116715439
3-(3-bromo-4-methoxyphenyl)-1,1-difluoro-N-methylpropan-2-amine
CID 103516448
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
CID 83926163
2-bromo-4-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66035628
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CID 62531151

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium?
The IUPAC name of (3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium (CID 4742597) is (3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium?
The canonical SMILES for (3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium is CCC(CC)[NH2+]Cc1ccc(OC)c(Br)c1.
What is the InChIKey of (3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium?
The InChIKey is IJDYKKKSHQMOHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20BrNO/c1-4-11(5-2)15-9-10-6-7-13(16-3)12(14)8-10/h6-8,11,15H,4-5,9H2,1-3H3/p+1.
What are the key properties of (3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium?
(3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium has a molecular weight of 287.22 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)methyl-pentan-3-ylazanium is sourced from PubChem (CID 4742597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).