1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine

C12H14BrNO — CID 60907451

IUPAC1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
SMILESC#CCOc1ccc(Br)cc1CC(C)N
InChIInChI=1S/C12H14BrNO/c1-3-6-15-12-5-4-11(13)8-10(12)7-9(2)14/h1,4-5,8-9H,6-7,14H2,2H3
InChIKeyVXKVFNHFDBCMKP-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.35
Rot. Bonds4

About 1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine

1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine (PubChem CID 60907451) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
PubChem CID60907451
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
SMILESC#CCOc1ccc(Br)cc1CC(C)N
InChIInChI=1S/C12H14BrNO/c1-3-6-15-12-5-4-11(13)8-10(12)7-9(2)14/h1,4-5,8-9H,6-7,14H2,2H3
InChIKeyVXKVFNHFDBCMKP-UHFFFAOYSA-N
XLogP2.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine
CID 63326075
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62339209
1-(5-bromo-2-prop-2-enoxyphenyl)propan-2-amine
CID 60907452
1-[5-bromo-2-(ethoxymethoxy)phenyl]propan-2-amine
CID 65369215
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate
CID 60781986
1-[5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 63421430
1-(5-bromo-2-octoxyphenyl)propan-2-amine
CID 63421163
5-bromo-2-prop-2-ynoxyaniline
CID 65430515
1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine
CID 60907332
1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64566147
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine?
The IUPAC name of 1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine (CID 60907451) is 1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine is C#CCOc1ccc(Br)cc1CC(C)N.
What is the InChIKey of 1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine?
The InChIKey is VXKVFNHFDBCMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-3-6-15-12-5-4-11(13)8-10(12)7-9(2)14/h1,4-5,8-9H,6-7,14H2,2H3.
What are the key properties of 1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine?
1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine has a molecular weight of 268.15 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine is sourced from PubChem (CID 60907451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).