1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine

C18H18BrNO — CID 62339209

IUPAC1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Br)ccc1OCC#Cc1ccccc1
InChIInChI=1S/C18H18BrNO/c1-14(20)12-16-13-17(19)9-10-18(16)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14H,11-12,20H2,1H3
InChIKeyVYLQOUAKRXGUOQ-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.77
Rot. Bonds4

About 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine

1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine (PubChem CID 62339209) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
PubChem CID62339209
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Br)ccc1OCC#Cc1ccccc1
InChIInChI=1S/C18H18BrNO/c1-14(20)12-16-13-17(19)9-10-18(16)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14H,11-12,20H2,1H3
InChIKeyVYLQOUAKRXGUOQ-UHFFFAOYSA-N
XLogP3.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.77
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-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 62379196
1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
CID 60907451
1-[6-methyl-3-(3-phenylprop-2-ynoxy)-2-pyridinyl]propan-2-amine
CID 79164896
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
1-[5-bromo-2-(ethoxymethoxy)phenyl]propan-2-amine
CID 65369215
1-[4-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62338863
1-[3-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62339211
1-(5-bromo-2-prop-2-enoxyphenyl)propan-2-amine
CID 60907452
(1R)-1-[3-methoxy-4-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 63366781
1-(5-bromo-2-octoxyphenyl)propan-2-amine
CID 63421163
1-[5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 63421430
1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine
CID 60907332

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine (CID 62339209) is 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine is CC(N)Cc1cc(Br)ccc1OCC#Cc1ccccc1.
What is the InChIKey of 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine?
The InChIKey is VYLQOUAKRXGUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-14(20)12-16-13-17(19)9-10-18(16)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14H,11-12,20H2,1H3.
What are the key properties of 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine?
1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine has a molecular weight of 344.25 g/mol, XLogP of 3.77, 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-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine is sourced from PubChem (CID 62339209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).