(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium

C13H21BrNO2+ — CID 7139506

IUPAC(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
SMILESCCCCCOc1c(Br)cc(C[NH3+])cc1OC
InChIInChI=1S/C13H20BrNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9,15H2,1-2H3/p+1
InChIKeyYRGUKLTTWZLNOS-UHFFFAOYSA-O
MW303.22 g/mol
LogP2.77
Rot. Bonds7

About (3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium

(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium (PubChem CID 7139506) has the molecular formula C13H21BrNO2+ and a molecular weight of 303.22 g/mol. Its IUPAC name is (3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium.

Molecular Properties

Compound Name(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
PubChem CID7139506
Molecular FormulaC13H21BrNO2+
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC Name(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
SMILESCCCCCOc1c(Br)cc(C[NH3+])cc1OC
InChIInChI=1S/C13H20BrNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9,15H2,1-2H3/p+1
InChIKeyYRGUKLTTWZLNOS-UHFFFAOYSA-O
XLogP2.77
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
(3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane
CID 143216155
3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
1,5-dibromo-2,4-dimethoxy-3-pentoxybenzene
CID 91468170
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 82685518
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium?
The IUPAC name of (3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium (CID 7139506) is (3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium.
What is the SMILES notation for (3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium?
The canonical SMILES for (3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium is CCCCCOc1c(Br)cc(C[NH3+])cc1OC.
What is the InChIKey of (3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium?
The InChIKey is YRGUKLTTWZLNOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20BrNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9,15H2,1-2H3/p+1.
What are the key properties of (3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium?
(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium has a molecular weight of 303.22 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium is sourced from PubChem (CID 7139506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).