N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine

C14H18BrNO — CID 106226851

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(OC)ccc1Br
InChIInChI=1S/C14H18BrNO/c1-4-6-12(5-2)16-10-11-9-13(17-3)7-8-14(11)15/h2,7-9,12,16H,4,6,10H2,1,3H3
InChIKeyUIVNGHPAFVGGFN-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.35
Rot. Bonds6

About N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine

N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine (PubChem CID 106226851) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine
PubChem CID106226851
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(OC)ccc1Br
InChIInChI=1S/C14H18BrNO/c1-4-6-12(5-2)16-10-11-9-13(17-3)7-8-14(11)15/h2,7-9,12,16H,4,6,10H2,1,3H3
InChIKeyUIVNGHPAFVGGFN-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]octan-4-amine
CID 106023506
N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine
CID 106226740
3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
CID 113442362
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
N-[(2-bromo-5-methoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271187
N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine
CID 83186503
1-(2-bromo-5-methoxyphenyl)-N-ethylpentan-2-amine
CID 65325458
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
CID 65324217
1-(2-bromo-5-methoxyphenyl)pentan-2-amine
CID 65325502
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 65323834

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine (CID 106226851) is N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cc(OC)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine?
The InChIKey is UIVNGHPAFVGGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-4-6-12(5-2)16-10-11-9-13(17-3)7-8-14(11)15/h2,7-9,12,16H,4,6,10H2,1,3H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine?
N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine has a molecular weight of 296.21 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106226851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).