1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine

C15H20BrNO — CID 114189769

IUPAC1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
SMILESCC(N)c1cc(Br)ccc1OCC#CC(C)(C)C
InChIInChI=1S/C15H20BrNO/c1-11(17)13-10-12(16)6-7-14(13)18-9-5-8-15(2,3)4/h6-7,10-11H,9,17H2,1-4H3
InChIKeyDUHGIXVJFRLVKO-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.90
Rot. Bonds3

About 1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine

1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine (PubChem CID 114189769) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
PubChem CID114189769
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
SMILESCC(N)c1cc(Br)ccc1OCC#CC(C)(C)C
InChIInChI=1S/C15H20BrNO/c1-11(17)13-10-12(16)6-7-14(13)18-9-5-8-15(2,3)4/h6-7,10-11H,9,17H2,1-4H3
InChIKeyDUHGIXVJFRLVKO-UHFFFAOYSA-N
XLogP3.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.90
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-(methoxymethoxy)phenyl]ethanamine
CID 65365311
(1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine
CID 114200049
(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
CID 114189793
(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine
CID 104805228
(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-phenylmethoxyphenyl)ethanamine
CID 78937030
(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863285
(1S)-1-(5-bromo-2-propan-2-yloxyphenyl)ethanamine
CID 78936916
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine?
The IUPAC name of 1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine (CID 114189769) is 1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine?
The canonical SMILES for 1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine is CC(N)c1cc(Br)ccc1OCC#CC(C)(C)C.
What is the InChIKey of 1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine?
The InChIKey is DUHGIXVJFRLVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-11(17)13-10-12(16)6-7-14(13)18-9-5-8-15(2,3)4/h6-7,10-11H,9,17H2,1-4H3.
What are the key properties of 1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine?
1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine has a molecular weight of 310.24 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine is sourced from PubChem (CID 114189769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).