(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine

C16H24BrNO2 — CID 107006117

IUPAC(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine
SMILESC=CCCCCCOc1c(Br)cc(CN)cc1OCC
InChIInChI=1S/C16H24BrNO2/c1-3-5-6-7-8-9-20-16-14(17)10-13(12-18)11-15(16)19-4-2/h3,10-11H,1,4-9,12,18H2,2H3
InChIKeyBRSFPAKAFZYSHK-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.43
Rot. Bonds10

About (3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine

(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine (PubChem CID 107006117) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is (3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine
PubChem CID107006117
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine
SMILESC=CCCCCCOc1c(Br)cc(CN)cc1OCC
InChIInChI=1S/C16H24BrNO2/c1-3-5-6-7-8-9-20-16-14(17)10-13(12-18)11-15(16)19-4-2/h3,10-11H,1,4-9,12,18H2,2H3
InChIKeyBRSFPAKAFZYSHK-UHFFFAOYSA-N
XLogP4.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
CID 63420977
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862
[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine
CID 66045664
[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60888518
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
CID 60888713
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
CID 55053052
1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
CID 63929810
(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methanamine
CID 54849601
[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine
CID 113382696
[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine
CID 43626842
[3-bromo-4-[(5-bromo-2-pyridinyl)methoxy]-5-ethoxyphenyl]methanamine
CID 104796211

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine?
The IUPAC name of (3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine (CID 107006117) is (3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine.
What is the SMILES notation for (3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine?
The canonical SMILES for (3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine is C=CCCCCCOc1c(Br)cc(CN)cc1OCC.
What is the InChIKey of (3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine?
The InChIKey is BRSFPAKAFZYSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-5-6-7-8-9-20-16-14(17)10-13(12-18)11-15(16)19-4-2/h3,10-11H,1,4-9,12,18H2,2H3.
What are the key properties of (3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine?
(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine has a molecular weight of 342.28 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine is sourced from PubChem (CID 107006117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).