1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine

C11H12BrNO — CID 114977597

IUPAC1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1ccc(OC)c(Br)c1
InChIInChI=1S/C11H12BrNO/c1-3-4-10(13)8-5-6-11(14-2)9(12)7-8/h1,5-7,10H,4,13H2,2H3
InChIKeyGFXUZCKXMSRGMA-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.48
Rot. Bonds3

About 1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine

1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine (PubChem CID 114977597) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine
PubChem CID114977597
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1ccc(OC)c(Br)c1
InChIInChI=1S/C11H12BrNO/c1-3-4-10(13)8-5-6-11(14-2)9(12)7-8/h1,5-7,10H,4,13H2,2H3
InChIKeyGFXUZCKXMSRGMA-UHFFFAOYSA-N
XLogP2.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.48
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

(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 131168095
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725202
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313051
(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171205902
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine (CID 114977597) is 1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine is C#CCC(N)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine?
The InChIKey is GFXUZCKXMSRGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-3-4-10(13)8-5-6-11(14-2)9(12)7-8/h1,5-7,10H,4,13H2,2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine?
1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine has a molecular weight of 254.13 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine is sourced from PubChem (CID 114977597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).