(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine

C13H16BrNO — CID 104805228

IUPAC(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine
SMILESCC#CCCOc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C13H16BrNO/c1-3-4-5-8-16-13-7-6-11(14)9-12(13)10(2)15/h6-7,9-10H,5,8,15H2,1-2H3/t10-/m0/s1
InChIKeyRULUMSMHKDFXOO-JTQLQIEISA-N
MW282.18 g/mol
LogP3.26
Rot. Bonds4

About (1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine

(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine (PubChem CID 104805228) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine
PubChem CID104805228
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine
SMILESCC#CCCOc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C13H16BrNO/c1-3-4-5-8-16-13-7-6-11(14)9-12(13)10(2)15/h6-7,9-10H,5,8,15H2,1-2H3/t10-/m0/s1
InChIKeyRULUMSMHKDFXOO-JTQLQIEISA-N
XLogP3.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine
CID 104805203
(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
CID 63367943
(1R)-1-[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]ethanamine
CID 63367823
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863285
1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine
CID 104807733
1-[5-bromo-2-(methoxymethoxy)phenyl]ethanamine
CID 65365311
5-bromo-2-pent-3-ynoxybenzaldehyde
CID 104744018
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine
CID 104893814
(1R)-1-[5-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 78937362

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine?
The IUPAC name of (1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine (CID 104805228) is (1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine?
The canonical SMILES for (1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine is CC#CCCOc1ccc(Br)cc1[C@H](C)N.
What is the InChIKey of (1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine?
The InChIKey is RULUMSMHKDFXOO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrNO/c1-3-4-5-8-16-13-7-6-11(14)9-12(13)10(2)15/h6-7,9-10H,5,8,15H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine?
(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine has a molecular weight of 282.18 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine is sourced from PubChem (CID 104805228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).