(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine

C12H14BrNO2 — CID 60888713

IUPAC(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1c(Br)cc(CN)cc1OCC
InChIInChI=1S/C12H14BrNO2/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h1,6-7H,4-5,8,14H2,2H3
InChIKeyAHLXOSUMZOQWAX-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.32
Rot. Bonds5

About (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine

(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine (PubChem CID 60888713) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
PubChem CID60888713
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1c(Br)cc(CN)cc1OCC
InChIInChI=1S/C12H14BrNO2/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h1,6-7H,4-5,8,14H2,2H3
InChIKeyAHLXOSUMZOQWAX-UHFFFAOYSA-N
XLogP2.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[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-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine
CID 23861029
[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine
CID 113382696
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862
1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
CID 63929810
(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6898142
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 5217655
[3-bromo-4-[(5-bromo-2-pyridinyl)methoxy]-5-ethoxyphenyl]methanamine
CID 104796211
[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine
CID 43626842
(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine
CID 107006117

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine?
The IUPAC name of (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine (CID 60888713) is (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine.
What is the SMILES notation for (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine?
The canonical SMILES for (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine is C#CCOc1c(Br)cc(CN)cc1OCC.
What is the InChIKey of (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine?
The InChIKey is AHLXOSUMZOQWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h1,6-7H,4-5,8,14H2,2H3.
What are the key properties of (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine?
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine has a molecular weight of 284.15 g/mol, XLogP of 2.32, 5 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-prop-2-ynoxyphenyl)methanamine is sourced from PubChem (CID 60888713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).