(3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium

C17H27BrNO2+ — CID 8620910

IUPAC(3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium
SMILESCOc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OC
InChIInChI=1S/C17H26BrNO2/c1-20-16-11-13(10-15(18)17(16)21-2)12-19-14-8-6-4-3-5-7-9-14/h10-11,14,19H,3-9,12H2,1-2H3/p+1
InChIKeyVUSGVQIDCWXDSP-UHFFFAOYSA-O
MW357.31 g/mol
LogP3.64
Rot. Bonds5

About (3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium

(3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium (PubChem CID 8620910) has the molecular formula C17H27BrNO2+ and a molecular weight of 357.31 g/mol. Its IUPAC name is (3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium.

Molecular Properties

Compound Name(3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium
PubChem CID8620910
Molecular FormulaC17H27BrNO2+
Molecular Weight357.31 g/mol
Exact Mass356.12
IUPAC Name(3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium
SMILESCOc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OC
InChIInChI=1S/C17H26BrNO2/c1-20-16-11-13(10-15(18)17(16)21-2)12-19-14-8-6-4-3-5-7-9-14/h10-11,14,19H,3-9,12H2,1-2H3/p+1
InChIKeyVUSGVQIDCWXDSP-UHFFFAOYSA-O
XLogP3.64
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methoxyphenyl)methyl-cyclopentylazanium
CID 4743348
(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium
CID 2215570
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 62360308
(1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81390961
1-bromo-5-(bromomethyl)-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63535191
[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium
CID 8637930
cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]azanium
CID 6941897
1-bromo-5-(chloromethyl)-2-(cyclohexylmethoxy)-3-methoxybenzene
CID 43622731
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110991495
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548
cyclopentyl-[(4-methoxyphenyl)methyl]azanium
CID 4742547
1-bromo-2,3-dimethoxy-5-(2-methylpropyl)benzene
CID 20811639

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium?
The IUPAC name of (3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium (CID 8620910) is (3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium.
What is the SMILES notation for (3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium?
The canonical SMILES for (3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium is COc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OC.
What is the InChIKey of (3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium?
The InChIKey is VUSGVQIDCWXDSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26BrNO2/c1-20-16-11-13(10-15(18)17(16)21-2)12-19-14-8-6-4-3-5-7-9-14/h10-11,14,19H,3-9,12H2,1-2H3/p+1.
What are the key properties of (3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium?
(3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium has a molecular weight of 357.31 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium is sourced from PubChem (CID 8620910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).