[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine

C14H22BrNO3 — CID 54856586

IUPAC[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
SMILESCCCCOCCOc1c(Br)cc(CN)cc1OC
InChIInChI=1S/C14H22BrNO3/c1-3-4-5-18-6-7-19-14-12(15)8-11(10-16)9-13(14)17-2/h8-9H,3-7,10,16H2,1-2H3
InChIKeyPPIDHQGZPJOGSZ-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.11
Rot. Bonds9

About [3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine

[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine (PubChem CID 54856586) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is [3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
PubChem CID54856586
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
SMILESCCCCOCCOc1c(Br)cc(CN)cc1OC
InChIInChI=1S/C14H22BrNO3/c1-3-4-5-18-6-7-19-14-12(15)8-11(10-16)9-13(14)17-2/h8-9H,3-7,10,16H2,1-2H3
InChIKeyPPIDHQGZPJOGSZ-UHFFFAOYSA-N
XLogP3.11
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
[4-(2-butoxyethoxy)-3-chloro-5-methoxyphenyl]methanamine
CID 61483236
[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 107741510
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
CID 55053052
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N,N-diethylethanamine
CID 43622229
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
CID 65180503
1-[3-bromo-5-methoxy-4-(2-propoxyethoxy)phenyl]-N-methylmethanamine
CID 106449961
(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
CID 7139506
[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
CID 43622210
[3-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 103566173
(3,5-dibromo-4-propoxyphenyl)methanamine
CID 107741477

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine?
The IUPAC name of [3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine (CID 54856586) is [3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine?
The canonical SMILES for [3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine is CCCCOCCOc1c(Br)cc(CN)cc1OC.
What is the InChIKey of [3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine?
The InChIKey is PPIDHQGZPJOGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-3-4-5-18-6-7-19-14-12(15)8-11(10-16)9-13(14)17-2/h8-9H,3-7,10,16H2,1-2H3.
What are the key properties of [3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine?
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine has a molecular weight of 332.24 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine is sourced from PubChem (CID 54856586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).